5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C21H25FN11O8P — CID 137123017

IUPAC5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2[C@@H]2OC3C[C@H]2OP(O)OC[C@H]2O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@@H]2CCC(O)O3)c(=O)[nH]1
InChIInChI=1S/C21H25FN11O8P/c22-12-7-1-2-10(34)39-11-3-8(19(40-11)33-17-14(30-31-33)18(35)29-21(24)28-17)41-42(36)37-4-9(7)38-20(12)32-6-27-13-15(23)25-5-26-16(13)32/h5-12,19-20,34,36H,1-4H2,(H2,23,25,26)(H3,24,28,29,35)/t7-,8-,9-,10?,11?,12+,19-,20-,42?/m1/s1
InChIKeyVLUPETVYEDCPGM-GZFYJMPBSA-N
MW609.47 g/mol
LogP-0.63
Rot. Bonds2

About 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137123017) has the molecular formula C21H25FN11O8P and a molecular weight of 609.47 g/mol. Its IUPAC name is 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID137123017
Molecular FormulaC21H25FN11O8P
Molecular Weight609.47 g/mol
Exact Mass609.16
IUPAC Name5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2[C@@H]2OC3C[C@H]2OP(O)OC[C@H]2O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@@H]2CCC(O)O3)c(=O)[nH]1
InChIInChI=1S/C21H25FN11O8P/c22-12-7-1-2-10(34)39-11-3-8(19(40-11)33-17-14(30-31-33)18(35)29-21(24)28-17)41-42(36)37-4-9(7)38-20(12)32-6-27-13-15(23)25-5-26-16(13)32/h5-12,19-20,34,36H,1-4H2,(H2,23,25,26)(H3,24,28,29,35)/t7-,8-,9-,10?,11?,12+,19-,20-,42?/m1/s1
InChIKeyVLUPETVYEDCPGM-GZFYJMPBSA-N
XLogP-0.63
TPSA258.71 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.47
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 159982072
5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 155476560
2-amino-9-[(1R,6S,8R,9S,10R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,13-bis(sulfanyl)-2,4,7,12,14-pentaoxa-16-thia-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137123193
5-amino-3-[(5S,6R,11R,13R,14R)-13-(6-aminopurin-9-yl)-5,14-difluoro-8-hydroxy-4-methylsulfanyl-8-sulfanylidene-3,7,9,12-tetraoxa-2,8λ5-diphosphabicyclo[9.3.0]tetradecan-6-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 174011401
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 166729987
2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
CID 137149126
[(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 163736654
2-amino-9-[(1S,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17-fluoro-3,11,18-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895720
2-amino-9-[(1S,6R,8R,9R,10S,15S,17S,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9-hydroxy-3,12-dimethylidene-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 170190784
5-amino-3-[(1S,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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-[(1S,6R,8R,9S,10R,15R,17R)-8-(6-aminopurin-9-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 162054352
2-amino-9-[(6R,8R,10S,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 165044065
2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
CID 167102208

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137123017) is 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2OC3C[C@H]2OP(O)OC[C@H]2O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@@H]2CCC(O)O3)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VLUPETVYEDCPGM-GZFYJMPBSA-N. The full InChI is InChI=1S/C21H25FN11O8P/c22-12-7-1-2-10(34)39-11-3-8(19(40-11)33-17-14(30-31-33)18(35)29-21(24)28-17)41-42(36)37-4-9(7)38-20(12)32-6-27-13-15(23)25-5-26-16(13)32/h5-12,19-20,34,36H,1-4H2,(H2,23,25,26)(H3,24,28,29,35)/t7-,8-,9-,10?,11?,12+,19-,20-,42?/m1/s1.
What are the key properties of 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 609.47 g/mol, XLogP of -0.63, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137123017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).