2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C21H26N10O13P2 — CID 135961744

About 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 135961744) has the molecular formula C21H26N10O13P2 and a molecular weight of 688.44 g/mol. Its IUPAC name is 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 135961744
• Molecular Formula: C21H26N10O13P2
• Molecular Weight: 688.44 g/mol
• Exact Mass: 688.12
• IUPAC Name: 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: CC1[C@H]2OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)(O)OC[C@@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C21H26N10O13P2/c1-6-12-7(41-18(6)30-4-24-9-14(30)26-20(22)28-16(9)33)2-39-46(37,38)44-13-8(3-40-45(35,36)43-12)42-19(11(13)32)31-5-25-10-15(31)27-21(23)29-17(10)34/h4-8,11-13,18-19,32H,2-3H2,1H3,(H,35,36)(H,37,38)(H3,22,26,28,33)(H3,23,27,29,34)/t6?,7-,8-,11?,12+,13-,18+,19+/m0/s1
• InChIKey: XTECEFUQPWDXSJ-VXFUJNLKSA-N
• XLogP: -1.77
• TPSA: 329.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.44
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 135961744) is 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is CC1[C@H]2OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)(O)OC[C@@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is XTECEFUQPWDXSJ-VXFUJNLKSA-N. The full InChI is InChI=1S/C21H26N10O13P2/c1-6-12-7(41-18(6)30-4-24-9-14(30)26-20(22)28-16(9)33)2-39-46(37,38)44-13-8(3-40-45(35,36)43-12)42-19(11(13)32)31-5-25-10-15(31)27-21(23)29-17(10)34/h4-8,11-13,18-19,32H,2-3H2,1H3,(H,35,36)(H,37,38)(H3,22,26,28,33)(H3,23,27,29,34)/t6?,7-,8-,11?,12+,13-,18+,19+/m0/s1.

What are the key properties of 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 688.44 g/mol, XLogP of -1.77, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 135961744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).