2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)

C63H75N27O30P6S6 — CID 162254489

About 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)

2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) (PubChem CID 162254489) has the molecular formula C63H75N27O30P6S6 and a molecular weight of 2068.70 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one).

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)
• PubChem CID: 162254489
• Molecular Formula: C63H75N27O30P6S6
• Molecular Weight: 2068.70 g/mol
• Exact Mass: 2067.19
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)
• SMILES: Nc1nc2c(ncn2[C@@H]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/3C21H25N9O10P2S2/c3*22-15-9-1-2-29(16(9)25-6-24-15)20-13(31)14-11(38-20)5-36-41(33,43)39-10-3-8(4-35-42(34,44)40-14)37-19(10)30-7-26-12-17(30)27-21(23)28-18(12)32/h3*1-2,6-8,10-11,13-14,19-20,31H,3-5H2,(H,33,43)(H,34,44)(H2,22,24,25)(H3,23,27,28,32)/t3*8?,10-,11-,13-,14-,19-,20-,41?,42?/m111/s1
• InChIKey: ZYKLCJPPBLVNHK-JVECQAOESA-N
• XLogP: -0.60
• TPSA: 784.01 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 54
• Rotatable Bonds: 6
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.70
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	54

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 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) (CID 162254489) is 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one).

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) is Nc1nc2c(ncn2[C@@H]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2OC3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

The InChIKey is ZYKLCJPPBLVNHK-JVECQAOESA-N. The full InChI is InChI=1S/3C21H25N9O10P2S2/c3*22-15-9-1-2-29(16(9)25-6-24-15)20-13(31)14-11(38-20)5-36-41(33,43)39-10-3-8(4-35-42(34,44)40-14)37-19(10)30-7-26-12-17(30)27-21(23)28-18(12)32/h3*1-2,6-8,10-11,13-14,19-20,31H,3-5H2,(H,33,43)(H,34,44)(H2,22,24,25)(H3,23,27,28,32)/t3*8?,10-,11-,13-,14-,19-,20-,41?,42?/m111/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one)?

2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) has a molecular weight of 2068.70 g/mol, XLogP of -0.60, 6 rotatable bonds, 18 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(2-amino-9-[(1R,6R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one) is sourced from PubChem (CID 162254489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).