(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid

C17H18FN7O7 — CID 146197185

IUPAC(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid
SMILESNc1nc(N)c(CC(=O)Nc2cnc(N(C=O)[C@@H](CCC(=O)O)C(=O)O)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C17H18FN7O7/c18-9-3-7(22-11(27)4-8-13(19)23-17(20)24-15(8)30)5-21-14(9)25(6-26)10(16(31)32)1-2-12(28)29/h3,5-6,10H,1-2,4H2,(H,22,27)(H,28,29)(H,31,32)(H5,19,20,23,24,30)/t10-/m0/s1
InChIKeyDGQOKDPNKKPTCJ-JTQLQIEISA-N
MW451.37 g/mol
LogP-1.07
Rot. Bonds10

About (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid (PubChem CID 146197185) has the molecular formula C17H18FN7O7 and a molecular weight of 451.37 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid
PubChem CID146197185
Molecular FormulaC17H18FN7O7
Molecular Weight451.37 g/mol
Exact Mass451.13
IUPAC Name(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid
SMILESNc1nc(N)c(CC(=O)Nc2cnc(N(C=O)[C@@H](CCC(=O)O)C(=O)O)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C17H18FN7O7/c18-9-3-7(22-11(27)4-8-13(19)23-17(20)24-15(8)30)5-21-14(9)25(6-26)10(16(31)32)1-2-12(28)29/h3,5-6,10H,1-2,4H2,(H,22,27)(H,28,29)(H,31,32)(H5,19,20,23,24,30)/t10-/m0/s1
InChIKeyDGQOKDPNKKPTCJ-JTQLQIEISA-N
XLogP-1.07
TPSA234.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 5-1.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid 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-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
CID 146197161
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)
CID 175570839
2-[amino-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135823838
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 155776253
2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid
CID 146197209
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
(2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid
CID 136871023
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid
CID 146158509
(2S)-2-[8-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)octanoylamino]pentanedioic acid
CID 135567033
(2S)-2-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptanoylamino]pentanedioic acid
CID 135567032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid (CID 146197185) is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid is Nc1nc(N)c(CC(=O)Nc2cnc(N(C=O)[C@@H](CCC(=O)O)C(=O)O)c(F)c2)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid?
The InChIKey is DGQOKDPNKKPTCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18FN7O7/c18-9-3-7(22-11(27)4-8-13(19)23-17(20)24-15(8)30)5-21-14(9)25(6-26)10(16(31)32)1-2-12(28)29/h3,5-6,10H,1-2,4H2,(H,22,27)(H,28,29)(H,31,32)(H5,19,20,23,24,30)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid?
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid has a molecular weight of 451.37 g/mol, XLogP of -1.07, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid is sourced from PubChem (CID 146197185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).