6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H24N10O11P2S2 — CID 140896768

About 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 140896768) has the molecular formula C20H24N10O11P2S2 and a molecular weight of 706.55 g/mol. Its IUPAC name is 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 140896768
• Molecular Formula: C20H24N10O11P2S2
• Molecular Weight: 706.55 g/mol
• Exact Mass: 706.05
• IUPAC Name: 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Nc1nc2c(cnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@H]2C3O)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O11P2S2/c21-14-9-16(24-4-23-14)29(5-25-9)18-11(32)12-8(39-18)3-37-43(35,45)41-13-10(31)7(2-36-42(34,44)40-12)38-19(13)30-15-6(1-26-30)17(33)28-20(22)27-15/h1,4-5,7-8,10-13,18-19,31-32H,2-3H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t7-,8-,10?,11?,12+,13+,18-,19-,42?,43?/m1/s1
• InChIKey: LTGWLWDFLBDKHQ-GZYNHYCXSA-N
• XLogP: -1.29
• TPSA: 292.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.55
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 140896768) is 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Nc1nc2c(cnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@H]2C3O)c(=O)[nH]1.

What is the InChIKey of 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is LTGWLWDFLBDKHQ-GZYNHYCXSA-N. The full InChI is InChI=1S/C20H24N10O11P2S2/c21-14-9-16(24-4-23-14)29(5-25-9)18-11(32)12-8(39-18)3-37-43(35,45)41-13-10(31)7(2-36-42(34,44)40-12)38-19(13)30-15-6(1-26-30)17(33)28-20(22)27-15/h1,4-5,7-8,10-13,18-19,31-32H,2-3H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t7-,8-,10?,11?,12+,13+,18-,19-,42?,43?/m1/s1.

What are the key properties of 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 706.55 g/mol, XLogP of -1.29, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 140896768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).