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

C12H20N2O11P2 — CID 155537750

IUPAC[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H20N2O11P2/c1-6-3-14(12(17)13-10(6)16)11-9(23-2)8(15)7(25-11)4-24-27(21,22)5-26(18,19)20/h3,7-9,11,15H,4-5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,11-/m1/s1
InChIKeyAYLRDCMVLGWCIO-TURQNECASA-N
MW430.24 g/mol
LogP-1.54
Rot. Bonds7

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

[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (PubChem CID 155537750) has the molecular formula C12H20N2O11P2 and a molecular weight of 430.24 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
PubChem CID155537750
Molecular FormulaC12H20N2O11P2
Molecular Weight430.24 g/mol
Exact Mass430.05
IUPAC Name[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H20N2O11P2/c1-6-3-14(12(17)13-10(6)16)11-9(23-2)8(15)7(25-11)4-24-27(21,22)5-26(18,19)20/h3,7-9,11,15H,4-5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,11-/m1/s1
InChIKeyAYLRDCMVLGWCIO-TURQNECASA-N
XLogP-1.54
TPSA197.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164613908
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
(2S)-3-[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-2-methylpropanoic acid
CID 157341453
[(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
[(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
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (CID 155537750) is [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The InChIKey is AYLRDCMVLGWCIO-TURQNECASA-N. The full InChI is InChI=1S/C12H20N2O11P2/c1-6-3-14(12(17)13-10(6)16)11-9(23-2)8(15)7(25-11)4-24-27(21,22)5-26(18,19)20/h3,7-9,11,15H,4-5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,11-/m1/s1.
What are the key properties of [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid has a molecular weight of 430.24 g/mol, XLogP of -1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 155537750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).