9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one

C42H50N10O13P2S4 — CID 176554880

About 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one

9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one (PubChem CID 176554880) has the molecular formula C42H50N10O13P2S4 and a molecular weight of 1093.13 g/mol. Its IUPAC name is 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one
• PubChem CID: 176554880
• Molecular Formula: C42H50N10O13P2S4
• Molecular Weight: 1093.13 g/mol
• Exact Mass: 1092.19
• IUPAC Name: 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one
• SMILES: CC(C)(CCSc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2OC3COP(O)(=S)O[C@H]3[C@@H]2O)cc1)OCCC(C)(C)Sc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2OC3COP(O)(=S)O[C@@H]3C2O)cc1
• InChI: InChI=1S/C42H50N10O13P2S4/c1-41(2,14-16-70-21-9-5-19(6-10-21)31-45-25-33(47-39(43)49-35(25)55)51(31)37-27(53)29-23(62-37)17-60-66(57,68)64-29)59-15-13-42(3,4)71-22-11-7-20(8-12-22)32-46-26-34(48-40(44)50-36(26)56)52(32)38-28(54)30-24(63-38)18-61-67(58,69)65-30/h5-12,23-24,27-30,37-38,53-54H,13-18H2,1-4H3,(H,57,68)(H,58,69)(H3,43,47,49,55)(H3,44,48,50,56)/t23?,24?,27-,28?,29+,30-,37+,38+,66?,67?/m0/s1
• InChIKey: BUUGDMBYGCNDFK-VQJXRRFLSA-N
• XLogP: 4.07
• TPSA: 324.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.13
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one?

The IUPAC name of 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one (CID 176554880) is 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one?

The canonical SMILES for 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one is CC(C)(CCSc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2OC3COP(O)(=S)O[C@H]3[C@@H]2O)cc1)OCCC(C)(C)Sc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2OC3COP(O)(=S)O[C@@H]3C2O)cc1.

What is the InChIKey of 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one?

The InChIKey is BUUGDMBYGCNDFK-VQJXRRFLSA-N. The full InChI is InChI=1S/C42H50N10O13P2S4/c1-41(2,14-16-70-21-9-5-19(6-10-21)31-45-25-33(47-39(43)49-35(25)55)51(31)37-27(53)29-23(62-37)17-60-66(57,68)64-29)59-15-13-42(3,4)71-22-11-7-20(8-12-22)32-46-26-34(48-40(44)50-36(26)56)52(32)38-28(54)30-24(63-38)18-61-67(58,69)65-30/h5-12,23-24,27-30,37-38,53-54H,13-18H2,1-4H3,(H,57,68)(H,58,69)(H3,43,47,49,55)(H3,44,48,50,56)/t23?,24?,27-,28?,29+,30-,37+,38+,66?,67?/m0/s1.

What are the key properties of 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one?

9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one has a molecular weight of 1093.13 g/mol, XLogP of 4.07, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7S,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-[4-[3-[3-[4-[9-[(6R,7aR)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]phenyl]sulfanyl-3-methylbutoxy]-3-methylbutyl]sulfanylphenyl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 176554880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).