(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol

C22H27N9O12P2 — CID 157145181

IUPAC(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3C(O)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP(=O)(O)COC1[C@H]2O
InChIInChI=1S/C22H27N9O12P2/c23-9-1-2-25-19-12(9)28-6-30(19)21-15(33)16-11(42-21)4-39-44(34,35)8-38-17-14(32)10(3-40-45(36,37)43-16)41-22(17)31-7-29-13-18(24)26-5-27-20(13)31/h1-2,5-7,10-11,14-17,21-22,32-33H,3-4,8H2,(H2,23,25)(H,34,35)(H,36,37)(H2,24,26,27)/t10-,11-,14+,15?,16+,17?,21-,22-/m1/s1
InChIKeyYXWJNOVOYLLVCS-WKJVLIDGSA-N
MW671.46 g/mol
LogP-0.99
Rot. Bonds2

About (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol

(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol (PubChem CID 157145181) has the molecular formula C22H27N9O12P2 and a molecular weight of 671.46 g/mol. Its IUPAC name is (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol.

Molecular Properties

Compound Name(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol
PubChem CID157145181
Molecular FormulaC22H27N9O12P2
Molecular Weight671.46 g/mol
Exact Mass671.13
IUPAC Name(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3C(O)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP(=O)(O)COC1[C@H]2O
InChIInChI=1S/C22H27N9O12P2/c23-9-1-2-25-19-12(9)28-6-30(19)21-15(33)16-11(42-21)4-39-44(34,35)8-38-17-14(32)10(3-40-45(36,37)43-16)41-22(17)31-7-29-13-18(24)26-5-27-20(13)31/h1-2,5-7,10-11,14-17,21-22,32-33H,3-4,8H2,(H2,23,25)(H,34,35)(H,36,37)(H2,24,26,27)/t10-,11-,14+,15?,16+,17?,21-,22-/m1/s1
InChIKeyYXWJNOVOYLLVCS-WKJVLIDGSA-N
XLogP-0.99
TPSA296.79 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.46
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol with MolForge

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Related Compounds

(1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
CID 162057668
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 160748122
(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
CID 152729374
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
CID 146193447
(1S,6R,8R,10S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160908369
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
(1R,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 159258011
(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 157196811
(6R,9S,17R,19R)-9,19-bis(6-aminopurin-9-yl)-3,14-dihydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,11.08,10]icosane-8,20-diol
CID 146890253
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162671250

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol?
The IUPAC name of (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol (CID 157145181) is (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol.
What is the SMILES notation for (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol?
The canonical SMILES for (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3C(O)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP(=O)(O)COC1[C@H]2O.
What is the InChIKey of (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol?
The InChIKey is YXWJNOVOYLLVCS-WKJVLIDGSA-N. The full InChI is InChI=1S/C22H27N9O12P2/c23-9-1-2-25-19-12(9)28-6-30(19)21-15(33)16-11(42-21)4-39-44(34,35)8-38-17-14(32)10(3-40-45(36,37)43-16)41-22(17)31-7-29-13-18(24)26-5-27-20(13)31/h1-2,5-7,10-11,14-17,21-22,32-33H,3-4,8H2,(H2,23,25)(H,34,35)(H,36,37)(H2,24,26,27)/t10-,11-,14+,15?,16+,17?,21-,22-/m1/s1.
What are the key properties of (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol?
(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol has a molecular weight of 671.46 g/mol, XLogP of -0.99, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol is sourced from PubChem (CID 157145181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).