2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

C20H30N8O12P2 — CID 166637185

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 166637185) has the molecular formula C20H30N8O12P2 and a molecular weight of 636.45 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• PubChem CID: 166637185
• Molecular Formula: C20H30N8O12P2
• Molecular Weight: 636.45 g/mol
• Exact Mass: 636.15
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• SMILES: NC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@@H](COP(=O)(O)O[C@@H]3[C@@H]4O)C[C@@H](Nc3ccncn3)[C@@H]5O)C2N1
• InChI: InChI=1S/C20H30N8O12P2/c21-20-26-17-12(18(31)27-20)24-7-28(17)19-16-14(30)10(38-19)5-37-42(34,35)39-15-8(4-36-41(32,33)40-16)3-9(13(15)29)25-11-1-2-22-6-23-11/h1-2,6-10,12-17,19-20,26,29-30H,3-5,21H2,(H,27,31)(H,32,33)(H,34,35)(H,22,23,25)/t8-,9-,10-,12?,13+,14-,15-,16-,17?,19-,20?/m1/s1
• InChIKey: VQFFDILZVBWSJY-XVOGKAAFSA-N
• XLogP: -3.26
• TPSA: 281.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.45
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	8
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,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 166637185) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is NC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@@H](COP(=O)(O)O[C@@H]3[C@@H]4O)C[C@@H](Nc3ccncn3)[C@@H]5O)C2N1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The InChIKey is VQFFDILZVBWSJY-XVOGKAAFSA-N. The full InChI is InChI=1S/C20H30N8O12P2/c21-20-26-17-12(18(31)27-20)24-7-28(17)19-16-14(30)10(38-19)5-37-42(34,35)39-15-8(4-36-41(32,33)40-16)3-9(13(15)29)25-11-1-2-22-6-23-11/h1-2,6-10,12-17,19-20,26,29-30H,3-5,21H2,(H,27,31)(H,32,33)(H,34,35)(H,22,23,25)/t8-,9-,10-,12?,13+,14-,15-,16-,17?,19-,20?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 636.45 g/mol, XLogP of -3.26, 3 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 166637185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).