2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid

C18H18FN5O7 — CID 150896807

IUPAC2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccccc1C(=O)O)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O
InChIInChI=1S/C18H18FN5O7/c19-10-9(6-25)31-15(12(10)26)24-13-11(14(27)22-17(20)21-13)23(18(24)30)5-7-3-1-2-4-8(7)16(28)29/h1-4,9-10,12,15,25-26H,5-6H2,(H,28,29)(H3,20,21,22,27)/t9-,10-,12-,15-/m1/s1
InChIKeyKZDVTLNEEMCLPZ-NDLNZWKESA-N
MW435.37 g/mol
LogP-1.20
Rot. Bonds5

About 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid

2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid (PubChem CID 150896807) has the molecular formula C18H18FN5O7 and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid
PubChem CID150896807
Molecular FormulaC18H18FN5O7
Molecular Weight435.37 g/mol
Exact Mass435.12
IUPAC Name2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid
SMILESNc1nc2c(c(=O)[nH]1)n(Cc1ccccc1C(=O)O)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O
InChIInChI=1S/C18H18FN5O7/c19-10-9(6-25)31-15(12(10)26)24-13-11(14(27)22-17(20)21-13)23(18(24)30)5-7-3-1-2-4-8(7)16(28)29/h1-4,9-10,12,15,25-26H,5-6H2,(H,28,29)(H3,20,21,22,27)/t9-,10-,12-,15-/m1/s1
InChIKeyKZDVTLNEEMCLPZ-NDLNZWKESA-N
XLogP-1.20
TPSA185.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoate
CID 151668534
2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 152639239
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
4-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]butanoic acid
CID 169281179
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398
2-amino-7-but-2-ynyl-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 147012311
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid (CID 150896807) is 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid is Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1C(=O)O)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O.
What is the InChIKey of 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid?
The InChIKey is KZDVTLNEEMCLPZ-NDLNZWKESA-N. The full InChI is InChI=1S/C18H18FN5O7/c19-10-9(6-25)31-15(12(10)26)24-13-11(14(27)22-17(20)21-13)23(18(24)30)5-7-3-1-2-4-8(7)16(28)29/h1-4,9-10,12,15,25-26H,5-6H2,(H,28,29)(H3,20,21,22,27)/t9-,10-,12-,15-/m1/s1.
What are the key properties of 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid?
2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid has a molecular weight of 435.37 g/mol, XLogP of -1.20, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 150896807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).