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

C11H20N3O12P3 — CID 91809479

IUPAC[hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)NP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H20N3O12P3/c1-6-3-14(11(17)12-10(6)16)9-2-7(15)8(26-9)4-25-29(23,24)13-27(18,19)5-28(20,21)22/h3,7-9,15H,2,4-5H2,1H3,(H,12,16,17)(H2,20,21,22)(H3,13,18,19,23,24)/t7-,8+,9+/m0/s1
InChIKeyARKIPWDBYLJBIH-DJLDLDEBSA-N
MW479.21 g/mol
LogP-1.48
Rot. Bonds8

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

[hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid (PubChem CID 91809479) has the molecular formula C11H20N3O12P3 and a molecular weight of 479.21 g/mol. Its IUPAC name is [hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid
PubChem CID91809479
Molecular FormulaC11H20N3O12P3
Molecular Weight479.21 g/mol
Exact Mass479.03
IUPAC Name[hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)NP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H20N3O12P3/c1-6-3-14(11(17)12-10(6)16)9-2-7(15)8(26-9)4-25-29(23,24)13-27(18,19)5-28(20,21)22/h3,7-9,15H,2,4-5H2,1H3,(H,12,16,17)(H2,20,21,22)(H3,13,18,19,23,24)/t7-,8+,9+/m0/s1
InChIKeyARKIPWDBYLJBIH-DJLDLDEBSA-N
XLogP-1.48
TPSA237.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.21
LogP ≤ 5-1.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphonic acid
CID 14408973
[(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-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid?
The IUPAC name of [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) is [hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)NP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid?
The InChIKey is ARKIPWDBYLJBIH-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H20N3O12P3/c1-6-3-14(11(17)12-10(6)16)9-2-7(15)8(26-9)4-25-29(23,24)13-27(18,19)5-28(20,21)22/h3,7-9,15H,2,4-5H2,1H3,(H,12,16,17)(H2,20,21,22)(H3,13,18,19,23,24)/t7-,8+,9+/m0/s1.
What are the key properties of [hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid?
[hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid has a molecular weight of 479.21 g/mol, XLogP of -1.48, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 91809479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).