(2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C13H21N4O9P — CID 101038719

IUPAC(2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCC(N)C(N)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N4O9P/c1-6-3-17(13(21)16-12(6)20)10-2-8(18)9(26-10)5-25-27(22,23)24-4-7(14)11(15)19/h3,7-10,18H,2,4-5,14H2,1H3,(H2,15,19)(H,22,23)(H,16,20,21)/t7?,8-,9+,10+/m0/s1
InChIKeyQBXTUQLGYJRBHM-HCZOVWHVSA-N
MW408.30 g/mol
LogP-2.56
Rot. Bonds8

About (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

(2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 101038719) has the molecular formula C13H21N4O9P and a molecular weight of 408.30 g/mol. Its IUPAC name is (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name(2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID101038719
Molecular FormulaC13H21N4O9P
Molecular Weight408.30 g/mol
Exact Mass408.10
IUPAC Name(2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCC(N)C(N)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N4O9P/c1-6-3-17(13(21)16-12(6)20)10-2-8(18)9(26-10)5-25-27(22,23)24-4-7(14)11(15)19/h3,7-10,18H,2,4-5,14H2,1H3,(H2,15,19)(H,22,23)(H,16,20,21)/t7?,8-,9+,10+/m0/s1
InChIKeyQBXTUQLGYJRBHM-HCZOVWHVSA-N
XLogP-2.56
TPSA209.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 5-2.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 101038722
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2R)-2,3-dihydroxypropyl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 10548758
2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
CID 10407385
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
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(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
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 14769168
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 101038719) is (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCC(N)C(N)=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is QBXTUQLGYJRBHM-HCZOVWHVSA-N. The full InChI is InChI=1S/C13H21N4O9P/c1-6-3-17(13(21)16-12(6)20)10-2-8(18)9(26-10)5-25-27(22,23)24-4-7(14)11(15)19/h3,7-10,18H,2,4-5,14H2,1H3,(H2,15,19)(H,22,23)(H,16,20,21)/t7?,8-,9+,10+/m0/s1.
What are the key properties of (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
(2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 408.30 g/mol, XLogP of -2.56, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diamino-3-oxopropyl) [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 101038719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).