2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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

C22H25N9O13P2 — CID 165030657

IUPAC2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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)OC4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1

InChIInChI=1S/C22H25N9O13P2/c23-8-1-2-25-16-10(8)26-6-30(16)20-14-15-22(42-20,4-38-14)5-40-46(36,37)43-13-12(32)9(3-39-45(34,35)44-15)41-19(13)31-7-27-11-17(31)28-21(24)29-18(11)33/h1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,35)(H,36,37)(H3,24,28,29,33)/t9-,12-,13-,14-,15?,19-,20-,22-/m1/s1

InChIKeyYCNZAXHGBXRIDJ-XAMJFGSESA-N

MW685.44 g/mol

LogP-1.33

Rot. Bonds2

About 2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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 165030657) has the molecular formula C22H25N9O13P2 and a molecular weight of 685.44 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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	165030657
Molecular Formula	C22H25N9O13P2
Molecular Weight	685.44 g/mol
Exact Mass	685.10
IUPAC Name	2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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)OC4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
InChI	InChI=1S/C22H25N9O13P2/c23-8-1-2-25-16-10(8)26-6-30(16)20-14-15-22(42-20,4-38-14)5-40-46(36,37)43-13-12(32)9(3-39-45(34,35)44-15)41-19(13)31-7-27-11-17(31)28-21(24)29-18(11)33/h1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,35)(H,36,37)(H3,24,28,29,33)/t9-,12-,13-,14-,15?,19-,20-,22-/m1/s1
InChIKey	YCNZAXHGBXRIDJ-XAMJFGSESA-N
XLogP	-1.33
TPSA	305.76 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	2
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.44
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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 165030657) is 2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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)OC4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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 YCNZAXHGBXRIDJ-XAMJFGSESA-N. The full InChI is InChI=1S/C22H25N9O13P2/c23-8-1-2-25-16-10(8)26-6-30(16)20-14-15-22(42-20,4-38-14)5-40-46(36,37)43-13-12(32)9(3-39-45(34,35)44-15)41-19(13)31-7-27-11-17(31)28-21(24)29-18(11)33/h1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,35)(H,36,37)(H3,24,28,29,33)/t9-,12-,13-,14-,15?,19-,20-,22-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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 685.44 g/mol, XLogP of -1.33, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,7R,9R,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-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 165030657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).