2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one

C23H27IN10O11P2 — CID 174140107

About 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one

2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one (PubChem CID 174140107) has the molecular formula C23H27IN10O11P2 and a molecular weight of 808.38 g/mol. Its IUPAC name is 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
• PubChem CID: 174140107
• Molecular Formula: C23H27IN10O11P2
• Molecular Weight: 808.38 g/mol
• Exact Mass: 808.04
• IUPAC Name: 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
• SMILES: CO[C@H]1[C@H]2OP(=O)(I)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C23H27IN10O11P2/c1-40-14-9-3-41-47(38,39)45-16-13(35)12(33-6-29-10-17(25)27-5-28-18(10)33)8-2-23(8,16)4-42-46(24,37)44-15(14)21(43-9)34-7-30-11-19(34)31-22(26)32-20(11)36/h5-9,12-16,21,35H,2-4H2,1H3,(H,38,39)(H2,25,27,28)(H3,26,31,32,36)/t8-,9-,12-,13+,14-,15-,16+,21-,23?,46?/m1/s1
• InChIKey: VCQJGUFYSUWSHB-CBOKOESTSA-N
• XLogP: 0.42
• TPSA: 289.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.38
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one (CID 174140107) is 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one is CO[C@H]1[C@H]2OP(=O)(I)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The InChIKey is VCQJGUFYSUWSHB-CBOKOESTSA-N. The full InChI is InChI=1S/C23H27IN10O11P2/c1-40-14-9-3-41-47(38,39)45-16-13(35)12(33-6-29-10-17(25)27-5-28-18(10)33)8-2-23(8,16)4-42-46(24,37)44-15(14)21(43-9)34-7-30-11-19(34)31-22(26)32-20(11)36/h5-9,12-16,21,35H,2-4H2,1H3,(H,38,39)(H2,25,27,28)(H3,26,31,32,36)/t8-,9-,12-,13+,14-,15-,16+,21-,23?,46?/m1/s1.

What are the key properties of 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one has a molecular weight of 808.38 g/mol, XLogP of 0.42, 3 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one is sourced from PubChem (CID 174140107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).