2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H27N9O12P2 — CID 158542648

About 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 158542648) has the molecular formula C22H27N9O12P2 and a molecular weight of 671.46 g/mol. Its IUPAC name is 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 158542648
• Molecular Formula: C22H27N9O12P2
• Molecular Weight: 671.46 g/mol
• Exact Mass: 671.13
• IUPAC Name: 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: C[C@@H]1OP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)O[C@@H]3[C@H]1OC(n1cnc4c(N)ccnc41)[C@@H]3O)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C22H27N9O12P2/c1-8-15-16(14(32)21(40-15)30-6-26-12-10(23)2-3-25-17(12)30)43-44(34,35)38-5-9-4-11(42-45(36,37)41-8)20(39-9)31-7-27-13-18(31)28-22(24)29-19(13)33/h2-3,6-9,11,14-16,20-21,32H,4-5H2,1H3,(H2,23,25)(H,34,35)(H,36,37)(H3,24,28,29,33)/t8-,9-,11+,14+,15-,16-,20+,21?/m0/s1
• InChIKey: LRFMSCKYQGXYHZ-HXDHGFPASA-N
• XLogP: -0.32
• TPSA: 296.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.46
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 158542648) is 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is C[C@@H]1OP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)O[C@@H]3[C@H]1OC(n1cnc4c(N)ccnc41)[C@@H]3O)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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 LRFMSCKYQGXYHZ-HXDHGFPASA-N. The full InChI is InChI=1S/C22H27N9O12P2/c1-8-15-16(14(32)21(40-15)30-6-26-12-10(23)2-3-25-17(12)30)43-44(34,35)38-5-9-4-11(42-45(36,37)41-8)20(39-9)31-7-27-13-18(31)28-22(24)29-19(13)33/h2-3,6-9,11,14-16,20-21,32H,4-5H2,1H3,(H2,23,25)(H,34,35)(H,36,37)(H3,24,28,29,33)/t8-,9-,11+,14+,15-,16-,20+,21?/m0/s1.

What are the key properties of 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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 671.46 g/mol, XLogP of -0.32, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,5S,6S,9R,10S,15S,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12-trihydroxy-5-methyl-3,12-dioxo-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 158542648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).