(2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid

C13H16FN6O7P — CID 126742475

IUPAC(2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid
SMILESC[C@H](NP1(=O)OC[C@H]2OC(n3cnc4c(N)nc(F)nc43)C(O)[C@@H]2O1)C(=O)O
InChIInChI=1S/C13H16FN6O7P/c1-4(12(22)23)19-28(24)25-2-5-8(27-28)7(21)11(26-5)20-3-16-6-9(15)17-13(14)18-10(6)20/h3-5,7-8,11,21H,2H2,1H3,(H,19,24)(H,22,23)(H2,15,17,18)/t4-,5+,7?,8+,11?,28?/m0/s1
InChIKeyOLHLFJYJDLICID-HLBOZTFASA-N
MW418.28 g/mol
LogP-0.61
Rot. Bonds4

About (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid

(2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid (PubChem CID 126742475) has the molecular formula C13H16FN6O7P and a molecular weight of 418.28 g/mol. Its IUPAC name is (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid
PubChem CID126742475
Molecular FormulaC13H16FN6O7P
Molecular Weight418.28 g/mol
Exact Mass418.08
IUPAC Name(2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid
SMILESC[C@H](NP1(=O)OC[C@H]2OC(n3cnc4c(N)nc(F)nc43)C(O)[C@@H]2O1)C(=O)O
InChIInChI=1S/C13H16FN6O7P/c1-4(12(22)23)19-28(24)25-2-5-8(27-28)7(21)11(26-5)20-3-16-6-9(15)17-13(14)18-10(6)20/h3-5,7-8,11,21H,2H2,1H3,(H,19,24)(H,22,23)(H2,15,17,18)/t4-,5+,7?,8+,11?,28?/m0/s1
InChIKeyOLHLFJYJDLICID-HLBOZTFASA-N
XLogP-0.61
TPSA183.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid with MolForge

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Related Compounds

bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 159985195
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-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-17-yl]-3H-purine-6-thione
CID 155524807
(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 91666332
(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-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
CID 174676571
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(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 102336501
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
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid (CID 126742475) is (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid is C[C@H](NP1(=O)OC[C@H]2OC(n3cnc4c(N)nc(F)nc43)C(O)[C@@H]2O1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid?
The InChIKey is OLHLFJYJDLICID-HLBOZTFASA-N. The full InChI is InChI=1S/C13H16FN6O7P/c1-4(12(22)23)19-28(24)25-2-5-8(27-28)7(21)11(26-5)20-3-16-6-9(15)17-13(14)18-10(6)20/h3-5,7-8,11,21H,2H2,1H3,(H,19,24)(H,22,23)(H2,15,17,18)/t4-,5+,7?,8+,11?,28?/m0/s1.
What are the key properties of (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid?
(2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid has a molecular weight of 418.28 g/mol, XLogP of -0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4aR,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoic acid is sourced from PubChem (CID 126742475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).