2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid

C19H28N4O10 — CID 101234228

IUPAC2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C(O)CCCN(CC(=O)O)CC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O10/c1-10-7-23(19(32)21-17(10)30)14-5-12(25)13(33-14)6-20-18(31)11(24)3-2-4-22(8-15(26)27)9-16(28)29/h7,11-14,24-25H,2-6,8-9H2,1H3,(H,20,31)(H,26,27)(H,28,29)(H,21,30,32)/t11?,12-,13+,14+/m0/s1
InChIKeyWKJJTNAYWKDTHP-CKISJDIXSA-N
MW472.45 g/mol
LogP-2.78
Rot. Bonds12

About 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid

2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid (PubChem CID 101234228) has the molecular formula C19H28N4O10 and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid
PubChem CID101234228
Molecular FormulaC19H28N4O10
Molecular Weight472.45 g/mol
Exact Mass472.18
IUPAC Name2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C(O)CCCN(CC(=O)O)CC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O10/c1-10-7-23(19(32)21-17(10)30)14-5-12(25)13(33-14)6-20-18(31)11(24)3-2-4-22(8-15(26)27)9-16(28)29/h7,11-14,24-25H,2-6,8-9H2,1H3,(H,20,31)(H,26,27)(H,28,29)(H,21,30,32)/t11?,12-,13+,14+/m0/s1
InChIKeyWKJJTNAYWKDTHP-CKISJDIXSA-N
XLogP-2.78
TPSA211.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
CID 14456607
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]butanamide
CID 90669226
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-2-(methylamino)acetamide
CID 14456609
2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid
CID 55299890
2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate
CID 55299889
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101050691
2-fluoro-N-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 57203334
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid (CID 101234228) is 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C(O)CCCN(CC(=O)O)CC(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid?
The InChIKey is WKJJTNAYWKDTHP-CKISJDIXSA-N. The full InChI is InChI=1S/C19H28N4O10/c1-10-7-23(19(32)21-17(10)30)14-5-12(25)13(33-14)6-20-18(31)11(24)3-2-4-22(8-15(26)27)9-16(28)29/h7,11-14,24-25H,2-6,8-9H2,1H3,(H,20,31)(H,26,27)(H,28,29)(H,21,30,32)/t11?,12-,13+,14+/m0/s1.
What are the key properties of 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid?
2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid has a molecular weight of 472.45 g/mol, XLogP of -2.78, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[4-hydroxy-5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-5-oxopentyl]amino]acetic acid is sourced from PubChem (CID 101234228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).