2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C21H24FN10O9P2+ — CID 137282474

IUPAC2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESCOC1C2CO[P+](=O)OC3C(COPOC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)OC(n1cnc2c(N)ncnc21)C3F
InChIInChI=1S/C21H23FN10O9P2/c1-35-13-8-3-37-43(34)41-12-7(38-19(9(12)22)31-5-27-10-15(23)25-4-26-16(10)31)2-36-42-40-14(13)20(39-8)32-6-28-11-17(32)29-21(24)30-18(11)33/h4-9,12-14,19-20,42H,2-3H2,1H3,(H4-,23,24,25,26,29,30,33)/p+1
InChIKeyVFTKKUXLEMWALY-UHFFFAOYSA-O
MW641.43 g/mol
LogP0.25
Rot. Bonds3

About 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 137282474) has the molecular formula C21H24FN10O9P2+ and a molecular weight of 641.43 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID137282474
Molecular FormulaC21H24FN10O9P2+
Molecular Weight641.43 g/mol
Exact Mass641.12
IUPAC Name2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESCOC1C2CO[P+](=O)OC3C(COPOC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)OC(n1cnc2c(N)ncnc21)C3F
InChIInChI=1S/C21H23FN10O9P2/c1-35-13-8-3-37-43(34)41-12-7(38-19(9(12)22)31-5-27-10-15(23)25-4-26-16(10)31)2-36-42-40-14(13)20(39-8)32-6-28-11-17(32)29-21(24)30-18(11)33/h4-9,12-14,19-20,42H,2-3H2,1H3,(H4-,23,24,25,26,29,30,33)/p+1
InChIKeyVFTKKUXLEMWALY-UHFFFAOYSA-O
XLogP0.25
TPSA240.89 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.43
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
CID 162080254
CID 166002037
CID 166002037
9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
CID 160917517
2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 171612227
CID 174062913
CID 174062913
CID 174062914
CID 174062914
CID 174118107
CID 174118107
2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-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 140829526
2-amino-9-[(1S,6R,8R,9R,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]-1H-purin-6-one
CID 137102493
2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3-methyl-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 137200218
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137282474) is 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is COC1C2CO[P+](=O)OC3C(COPOC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)OC(n1cnc2c(N)ncnc21)C3F.
What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is VFTKKUXLEMWALY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN10O9P2/c1-35-13-8-3-37-43(34)41-12-7(38-19(9(12)22)31-5-27-10-15(23)25-4-26-16(10)31)2-36-42-40-14(13)20(39-8)32-6-28-11-17(32)29-21(24)30-18(11)33/h4-9,12-14,19-20,42H,2-3H2,1H3,(H4-,23,24,25,26,29,30,33)/p+1.
What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?
2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 641.43 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-12-oxo-2,4,7,11,13,16-hexaoxa-3-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 137282474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).