2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate

C15H23N3O8P2S — CID 16758219

IUPAC2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate
SMILESCc1ncc(Cc2c([C@@H](C)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m1/s1
InChIKeyORVRYSKZCUVOLA-SECBINFHSA-N
MW467.38 g/mol
LogP2.15
Rot. Bonds9

About 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate

2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate (PubChem CID 16758219) has the molecular formula C15H23N3O8P2S and a molecular weight of 467.38 g/mol. Its IUPAC name is 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate
PubChem CID16758219
Molecular FormulaC15H23N3O8P2S
Molecular Weight467.38 g/mol
Exact Mass467.07
IUPAC Name2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate
SMILESCc1ncc(Cc2c([C@@H](C)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m1/s1
InChIKeyORVRYSKZCUVOLA-SECBINFHSA-N
XLogP2.15
TPSA185.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate?
The IUPAC name of 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate (CID 16758219) is 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate is Cc1ncc(Cc2c([C@@H](C)O)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.
What is the InChIKey of 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate?
The InChIKey is ORVRYSKZCUVOLA-SECBINFHSA-N. The full InChI is InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m1/s1.
What are the key properties of 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate?
2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate has a molecular weight of 467.38 g/mol, XLogP of 2.15, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 16758219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).