2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

C22H24FN9O12P2 — CID 137132243

IUPAC2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1

InChIInChI=1S/C22H24FN9O12P2/c23-10-9-3-39-45(34,35)44-15-14-20(31-6-27-11-8(24)1-2-26-16(11)31)42-22(15,4-38-14)5-40-46(36,37)43-13(10)19(41-9)32-7-28-12-17(32)29-21(25)30-18(12)33/h1-2,6-7,9-10,13-15,19-20H,3-5H2,(H2,24,26)(H,34,35)(H,36,37)(H3,25,29,30,33)/t9-,10-,13-,14-,15+,19-,20-,22+/m1/s1

InChIKeyMQTDUQNZPKGBCY-IKLQWFSYSA-N

MW687.43 g/mol

LogP-0.35

Rot. Bonds2

About 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (PubChem CID 137132243) has the molecular formula C22H24FN9O12P2 and a molecular weight of 687.43 g/mol. Its IUPAC name is 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
PubChem CID	137132243
Molecular Formula	C22H24FN9O12P2
Molecular Weight	687.43 g/mol
Exact Mass	687.10
IUPAC Name	2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
SMILES	Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
InChI	InChI=1S/C22H24FN9O12P2/c23-10-9-3-39-45(34,35)44-15-14-20(31-6-27-11-8(24)1-2-26-16(11)31)42-22(15,4-38-14)5-40-46(36,37)43-13(10)19(41-9)32-7-28-12-17(32)29-21(25)30-18(12)33/h1-2,6-7,9-10,13-15,19-20H,3-5H2,(H2,24,26)(H,34,35)(H,36,37)(H3,25,29,30,33)/t9-,10-,13-,14-,15+,19-,20-,22+/m1/s1
InChIKey	MQTDUQNZPKGBCY-IKLQWFSYSA-N
XLogP	-0.35
TPSA	285.53 Å²
H-Bond Donors	5
H-Bond Acceptors	18
Rotatable Bonds	2
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.43
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (CID 137132243) is 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The InChIKey is MQTDUQNZPKGBCY-IKLQWFSYSA-N. The full InChI is InChI=1S/C22H24FN9O12P2/c23-10-9-3-39-45(34,35)44-15-14-20(31-6-27-11-8(24)1-2-26-16(11)31)42-22(15,4-38-14)5-40-46(36,37)43-13(10)19(41-9)32-7-28-12-17(32)29-21(25)30-18(12)33/h1-2,6-7,9-10,13-15,19-20H,3-5H2,(H2,24,26)(H,34,35)(H,36,37)(H3,25,29,30,33)/t9-,10-,13-,14-,15+,19-,20-,22+/m1/s1.

What are the key properties of 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one has a molecular weight of 687.43 g/mol, XLogP of -0.35, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 137132243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).