2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C19H23N7O13P2 — CID 166630011

About 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 166630011) has the molecular formula C19H23N7O13P2 and a molecular weight of 619.38 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 166630011
• Molecular Formula: C19H23N7O13P2
• Molecular Weight: 619.38 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C19H23N7O13P2/c20-19-24-16-13(17(28)25-19)23-7-26(16)18-15-14(27)10(36-18)5-34-40(29,30)38-8-3-12(37-11-1-2-21-6-22-11)35-9(8)4-33-41(31,32)39-15/h1-2,6-10,12,14-15,18,27H,3-5H2,(H,29,30)(H,31,32)(H3,20,24,25,28)/t8-,9+,10+,12-,14+,15+,18+/m0/s1
• InChIKey: WSGSTGFTAKQYQM-PXXBVHOGSA-N
• XLogP: -1.04
• TPSA: 274.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.38
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 166630011) is 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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 WSGSTGFTAKQYQM-PXXBVHOGSA-N. The full InChI is InChI=1S/C19H23N7O13P2/c20-19-24-16-13(17(28)25-19)23-7-26(16)18-15-14(27)10(36-18)5-34-40(29,30)38-8-3-12(37-11-1-2-21-6-22-11)35-9(8)4-33-41(31,32)39-15/h1-2,6-10,12,14-15,18,27H,3-5H2,(H,29,30)(H,31,32)(H3,20,24,25,28)/t8-,9+,10+,12-,14+,15+,18+/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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 619.38 g/mol, XLogP of -1.04, 3 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-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 166630011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).