(2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid

C15H23N4O10P2S+ — CID 6602514

IUPAC(2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid
SMILESCc1ncc(C[n+]2c([C@](C)(O)C(=O)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m0/s1
InChIKeyTVDSMGSBVYONNB-HNNXBMFYSA-O
MW513.38 g/mol
LogP0.13
Rot. Bonds10

About (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid

(2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid (PubChem CID 6602514) has the molecular formula C15H23N4O10P2S+ and a molecular weight of 513.38 g/mol. Its IUPAC name is (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid
PubChem CID6602514
Molecular FormulaC15H23N4O10P2S+
Molecular Weight513.38 g/mol
Exact Mass513.06
IUPAC Name(2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid
SMILESCc1ncc(C[n+]2c([C@](C)(O)C(=O)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m0/s1
InChIKeyTVDSMGSBVYONNB-HNNXBMFYSA-O
XLogP0.13
TPSA226.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid (CID 6602514) is (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid is Cc1ncc(C[n+]2c([C@](C)(O)C(=O)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.
What is the InChIKey of (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid?
The InChIKey is TVDSMGSBVYONNB-HNNXBMFYSA-O. The full InChI is InChI=1S/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m0/s1.
What are the key properties of (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid?
(2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid has a molecular weight of 513.38 g/mol, XLogP of 0.13, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 6602514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).