[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid

C10H17N3O10P2 — CID 14408973

IUPAC[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N3O10P2/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(23-8)4-22-25(20,21)12-24(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1
InChIKeyCLTIEOUTNZHFRA-XLPZGREQSA-N
MW401.21 g/mol
LogP-1.71
Rot. Bonds6

About [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid

[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid (PubChem CID 14408973) has the molecular formula C10H17N3O10P2 and a molecular weight of 401.21 g/mol. Its IUPAC name is [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid.

Molecular Properties

Compound Name[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid
PubChem CID14408973
Molecular FormulaC10H17N3O10P2
Molecular Weight401.21 g/mol
Exact Mass401.04
IUPAC Name[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N3O10P2/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(23-8)4-22-25(20,21)12-24(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1
InChIKeyCLTIEOUTNZHFRA-XLPZGREQSA-N
XLogP-1.71
TPSA200.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.21
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid
CID 91809479
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
2-hydroxyethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 67262482
2-hydroxyethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175517559

Frequently Asked Questions

What is the IUPAC name of [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid?
The IUPAC name of [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid (CID 14408973) is [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid.
What is the SMILES notation for [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid?
The canonical SMILES for [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid?
The InChIKey is CLTIEOUTNZHFRA-XLPZGREQSA-N. The full InChI is InChI=1S/C10H17N3O10P2/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(23-8)4-22-25(20,21)12-24(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1.
What are the key properties of [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid?
[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid has a molecular weight of 401.21 g/mol, XLogP of -1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid is sourced from PubChem (CID 14408973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).