1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C72H95N20O38P7S7 — CID 170518685

About 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 170518685) has the molecular formula C72H95N20O38P7S7 and a molecular weight of 2289.94 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 170518685
• Molecular Formula: C72H95N20O38P7S7
• Molecular Weight: 2289.94 g/mol
• Exact Mass: 2288.23
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC
• InChI: InChI=1S/C72H95N20O38P7S7/c1-8-36-37(9-50(117-36)86-16-31(2)63(93)81-68(86)98)125-132(104,139)111-22-45-39(10-51(118-45)87-17-32(3)64(94)82-69(87)99)127-134(106,141)113-24-47-42(13-54(120-47)90-20-35(6)67(97)85-72(90)102)129-136(108,143)116-26-49-43(15-56(123-49)92-30-80-58-60(74)76-28-78-62(58)92)130-137(109,144)115-25-48-41(12-53(121-48)89-19-34(5)66(96)84-71(89)101)128-135(107,142)114-23-46-40(11-52(119-46)88-18-33(4)65(95)83-70(88)100)126-133(105,140)112-21-44-38(124-131(103,138)110-7)14-55(122-44)91-29-79-57-59(73)75-27-77-61(57)91/h16-20,27-30,36-56H,8-15,21-26H2,1-7H3,(H,103,138)(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H,108,143)(H,109,144)(H2,73,75,77)(H2,74,76,78)(H,81,93,98)(H,82,94,99)(H,83,95,100)(H,84,96,101)(H,85,97,102)/t36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,131?,132?,133?,134?,135?,136?,137?/m1/s1
• InChIKey: IPLPIJAPFXWZLK-NSVNTNGKSA-N
• XLogP: 1.33
• TPSA: 745.82 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 53
• Rotatable Bonds: 41
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.94
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 170518685) is 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC.

What is the InChIKey of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is IPLPIJAPFXWZLK-NSVNTNGKSA-N. The full InChI is InChI=1S/C72H95N20O38P7S7/c1-8-36-37(9-50(117-36)86-16-31(2)63(93)81-68(86)98)125-132(104,139)111-22-45-39(10-51(118-45)87-17-32(3)64(94)82-69(87)99)127-134(106,141)113-24-47-42(13-54(120-47)90-20-35(6)67(97)85-72(90)102)129-136(108,143)116-26-49-43(15-56(123-49)92-30-80-58-60(74)76-28-78-62(58)92)130-137(109,144)115-25-48-41(12-53(121-48)89-19-34(5)66(96)84-71(89)101)128-135(107,142)114-23-46-40(11-52(119-46)88-18-33(4)65(95)83-70(88)100)126-133(105,140)112-21-44-38(124-131(103,138)110-7)14-55(122-44)91-29-79-57-59(73)75-27-77-61(57)91/h16-20,27-30,36-56H,8-15,21-26H2,1-7H3,(H,103,138)(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H,108,143)(H,109,144)(H2,73,75,77)(H2,74,76,78)(H,81,93,98)(H,82,94,99)(H,83,95,100)(H,84,96,101)(H,85,97,102)/t36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,131?,132?,133?,134?,135?,136?,137?/m1/s1.

What are the key properties of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2289.94 g/mol, XLogP of 1.33, 41 rotatable bonds, 14 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170518685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).