1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C77H104N27O39P7S7 — CID 140820618

IUPAC1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OCCOC)[C@H]1OP(O)(O)=S
InChIInChI=1S/C77H104N27O39P7S7/c1-7-35-36(12-47(130-35)99-18-33(3)67(105)96-76(99)110)137-145(114,152)124-20-41-37(13-48(131-41)98-17-32(2)60(78)91-75(98)109)138-146(115,153)125-21-42-38(14-49(132-42)100-19-34(4)68(106)97-77(100)111)139-147(116,154)126-22-43-39(15-50(133-43)101-28-87-52-61(79)83-26-85-63(52)101)140-148(117,155)127-23-44-40(16-51(134-44)102-29-89-54-65(102)92-73(81)94-69(54)107)141-149(118,156)128-25-46-57(59(123-11-9-121-6)72(136-46)104-31-90-55-66(104)93-74(82)95-70(55)108)143-150(119,157)129-24-45-56(142-144(112,113)151)58(122-10-8-120-5)71(135-45)103-30-88-53-62(80)84-27-86-64(53)103/h17-19,26-31,35-51,56-59,71-72H,7-16,20-25H2,1-6H3,(H,114,152)(H,115,153)(H,116,154)(H,117,155)(H,118,156)(H,119,157)(H2,78,91,109)(H2,79,83,85)(H2,80,84,86)(H,96,105,110)(H,97,106,111)(H2,112,113,151)(H3,81,92,94,107)(H3,82,93,95,108)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56+,57+,58?,59?,71-,72-,145?,146?,147?,148?,149?,150?/m1/s1
InChIKeyNYNFBOKKYTZNKT-WTUZALEGSA-N
MW2473.12 g/mol
LogP-0.04
Rot. Bonds48

About 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140820618) has the molecular formula C77H104N27O39P7S7 and a molecular weight of 2473.12 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID140820618
Molecular FormulaC77H104N27O39P7S7
Molecular Weight2473.12 g/mol
Exact Mass2471.32
IUPAC Name1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OCCOC)[C@H]1OP(O)(O)=S
InChIInChI=1S/C77H104N27O39P7S7/c1-7-35-36(12-47(130-35)99-18-33(3)67(105)96-76(99)110)137-145(114,152)124-20-41-37(13-48(131-41)98-17-32(2)60(78)91-75(98)109)138-146(115,153)125-21-42-38(14-49(132-42)100-19-34(4)68(106)97-77(100)111)139-147(116,154)126-22-43-39(15-50(133-43)101-28-87-52-61(79)83-26-85-63(52)101)140-148(117,155)127-23-44-40(16-51(134-44)102-29-89-54-65(102)92-73(81)94-69(54)107)141-149(118,156)128-25-46-57(59(123-11-9-121-6)72(136-46)104-31-90-55-66(104)93-74(82)95-70(55)108)143-150(119,157)129-24-45-56(142-144(112,113)151)58(122-10-8-120-5)71(135-45)103-30-88-53-62(80)84-27-86-64(53)103/h17-19,26-31,35-51,56-59,71-72H,7-16,20-25H2,1-6H3,(H,114,152)(H,115,153)(H,116,154)(H,117,155)(H,118,156)(H,119,157)(H2,78,91,109)(H2,79,83,85)(H2,80,84,86)(H,96,105,110)(H,97,106,111)(H2,112,113,151)(H3,81,92,94,107)(H3,82,93,95,108)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56+,57+,58?,59?,71-,72-,145?,146?,147?,148?,149?,150?/m1/s1
InChIKeyNYNFBOKKYTZNKT-WTUZALEGSA-N
XLogP-0.04
TPSA869.25 Ų
H-Bond Donors17
H-Bond Acceptors61
Rotatable Bonds48
Heavy Atoms157
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002473.12
LogP ≤ 5-0.04
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 140820618) is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OCCOC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OCCOC)[C@H]1OP(O)(O)=S.
What is the InChIKey of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NYNFBOKKYTZNKT-WTUZALEGSA-N. The full InChI is InChI=1S/C77H104N27O39P7S7/c1-7-35-36(12-47(130-35)99-18-33(3)67(105)96-76(99)110)137-145(114,152)124-20-41-37(13-48(131-41)98-17-32(2)60(78)91-75(98)109)138-146(115,153)125-21-42-38(14-49(132-42)100-19-34(4)68(106)97-77(100)111)139-147(116,154)126-22-43-39(15-50(133-43)101-28-87-52-61(79)83-26-85-63(52)101)140-148(117,155)127-23-44-40(16-51(134-44)102-29-89-54-65(102)92-73(81)94-69(54)107)141-149(118,156)128-25-46-57(59(123-11-9-121-6)72(136-46)104-31-90-55-66(104)93-74(82)95-70(55)108)143-150(119,157)129-24-45-56(142-144(112,113)151)58(122-10-8-120-5)71(135-45)103-30-88-53-62(80)84-27-86-64(53)103/h17-19,26-31,35-51,56-59,71-72H,7-16,20-25H2,1-6H3,(H,114,152)(H,115,153)(H,116,154)(H,117,155)(H,118,156)(H,119,157)(H2,78,91,109)(H2,79,83,85)(H2,80,84,86)(H,96,105,110)(H,97,106,111)(H2,112,113,151)(H3,81,92,94,107)(H3,82,93,95,108)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56+,57+,58?,59?,71-,72-,145?,146?,147?,148?,149?,150?/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2473.12 g/mol, XLogP of -0.04, 48 rotatable bonds, 17 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140820618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).