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

C71H93N20O38P7S7 — CID 176774678

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

1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 176774678) has the molecular formula C71H93N20O38P7S7 and a molecular weight of 2275.91 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 176774678
• Molecular Formula: C71H93N20O38P7S7
• Molecular Weight: 2275.91 g/mol
• Exact Mass: 2274.22
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[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](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](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)(O)=S
• InChI: InChI=1S/C71H93N20O38P7S7/c1-7-35-36(8-54(116-35)90-28-78-56-58(72)74-26-76-60(56)90)124-131(104,138)111-21-44-38(10-50(118-44)86-16-31(3)63(93)81-68(86)98)128-135(108,142)115-25-48-42(14-55(122-48)91-29-79-57-59(73)75-27-77-61(57)91)129-136(109,143)114-24-47-41(13-53(121-47)89-19-34(6)66(96)84-71(89)101)127-134(107,141)113-23-46-40(12-52(120-46)88-18-33(5)65(95)83-70(88)100)126-133(106,140)112-22-45-39(11-51(119-45)87-17-32(4)64(94)82-69(87)99)125-132(105,139)110-20-43-37(123-130(102,103)137)9-49(117-43)85-15-30(2)62(92)80-67(85)97/h15-19,26-29,35-55H,7-14,20-25H2,1-6H3,(H,104,138)(H,105,139)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H2,72,74,76)(H2,73,75,77)(H,80,92,97)(H,81,93,98)(H,82,94,99)(H,83,95,100)(H,84,96,101)(H2,102,103,137)/t35-,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,131?,132?,133?,134?,135?,136?/m1/s1
• InChIKey: KQTVGFDEXDUNDK-BJRYSORESA-N
• XLogP: 0.67
• TPSA: 756.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 52
• Rotatable Bonds: 40
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.91
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	52

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)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 176774678) is 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[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](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](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)(O)=S.

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

The InChIKey is KQTVGFDEXDUNDK-BJRYSORESA-N. The full InChI is InChI=1S/C71H93N20O38P7S7/c1-7-35-36(8-54(116-35)90-28-78-56-58(72)74-26-76-60(56)90)124-131(104,138)111-21-44-38(10-50(118-44)86-16-31(3)63(93)81-68(86)98)128-135(108,142)115-25-48-42(14-55(122-48)91-29-79-57-59(73)75-27-77-61(57)91)129-136(109,143)114-24-47-41(13-53(121-47)89-19-34(6)66(96)84-71(89)101)127-134(107,141)113-23-46-40(12-52(120-46)88-18-33(5)65(95)83-70(88)100)126-133(106,140)112-22-45-39(11-51(119-45)87-17-32(4)64(94)82-69(87)99)125-132(105,139)110-20-43-37(123-130(102,103)137)9-49(117-43)85-15-30(2)62(92)80-67(85)97/h15-19,26-29,35-55H,7-14,20-25H2,1-6H3,(H,104,138)(H,105,139)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H2,72,74,76)(H2,73,75,77)(H,80,92,97)(H,81,93,98)(H,82,94,99)(H,83,95,100)(H,84,96,101)(H2,102,103,137)/t35-,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,131?,132?,133?,134?,135?,136?/m1/s1.

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

1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2275.91 g/mol, XLogP of 0.67, 40 rotatable bonds, 15 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 176774678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).