2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H26FN10O9P — CID 146214738

IUPAC2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2O[C@@H]3CC(O)COC4C(COP(=O)(O)O[C@H]2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
InChIInChI=1S/C22H26FN10O9P/c23-12-15-11(41-21(12)32-6-28-13-16(24)26-5-27-17(13)32)4-39-43(36,37)42-10-2-9(1-8(34)3-38-15)40-20(10)33-7-29-14-18(33)30-22(25)31-19(14)35/h5-12,15,20-21,34H,1-4H2,(H,36,37)(H2,24,26,27)(H3,25,30,31,35)/t8?,9-,10+,11?,12?,15?,20?,21?/m1/s1
InChIKeyBXKLHADMGBFDHD-BEBYEEKKSA-N
MW624.48 g/mol
LogP-0.70
Rot. Bonds2

About 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 146214738) has the molecular formula C22H26FN10O9P and a molecular weight of 624.48 g/mol. Its IUPAC name is 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID146214738
Molecular FormulaC22H26FN10O9P
Molecular Weight624.48 g/mol
Exact Mass624.16
IUPAC Name2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2O[C@@H]3CC(O)COC4C(COP(=O)(O)O[C@H]2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
InChIInChI=1S/C22H26FN10O9P/c23-12-15-11(41-21(12)32-6-28-13-16(24)26-5-27-17(13)32)4-39-43(36,37)42-10-2-9(1-8(34)3-38-15)40-20(10)33-7-29-14-18(33)30-22(25)31-19(14)35/h5-12,15,20-21,34H,1-4H2,(H,36,37)(H2,24,26,27)(H3,25,30,31,35)/t8?,9-,10+,11?,12?,15?,20?,21?/m1/s1
InChIKeyBXKLHADMGBFDHD-BEBYEEKKSA-N
XLogP-0.70
TPSA262.89 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.48
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137102518
2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 146214523
2-amino-9-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-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 140895709
2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 171588376
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136969326
2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 138107821
2-amino-9-[(1S,6R,8R,9R,10R,13E,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one
CID 169074178
2-amino-9-[(1S,6R,8R,9R,10R,13Z,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-8-yl]-1H-purin-6-one
CID 168858461
2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one
CID 137149039
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-[9,18-diamino-17-(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 163885190
2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-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 140895711

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 146214738) is 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2O[C@@H]3CC(O)COC4C(COP(=O)(O)O[C@H]2C3)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is BXKLHADMGBFDHD-BEBYEEKKSA-N. The full InChI is InChI=1S/C22H26FN10O9P/c23-12-15-11(41-21(12)32-6-28-13-16(24)26-5-27-17(13)32)4-39-43(36,37)42-10-2-9(1-8(34)3-38-15)40-20(10)33-7-29-14-18(33)30-22(25)31-19(14)35/h5-12,15,20-21,34H,1-4H2,(H,36,37)(H2,24,26,27)(H3,25,30,31,35)/t8?,9-,10+,11?,12?,15?,20?,21?/m1/s1.
What are the key properties of 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 624.48 g/mol, XLogP of -0.70, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,15R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 146214738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).