[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C8H15N2O9P — CID 163067864

IUPAC[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=CNCC(=O)N[C@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6+,7+,8+/m1/s1
InChIKeyVDXLUNDMVKSKHO-YTQLPXDHSA-N
MW314.19 g/mol
LogP-3.60
Rot. Bonds7

About [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 163067864) has the molecular formula C8H15N2O9P and a molecular weight of 314.19 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID163067864
Molecular FormulaC8H15N2O9P
Molecular Weight314.19 g/mol
Exact Mass314.05
IUPAC Name[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=CNCC(=O)N[C@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6+,7+,8+/m1/s1
InChIKeyVDXLUNDMVKSKHO-YTQLPXDHSA-N
XLogP-3.60
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.19
LogP ≤ 5-3.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[3-(ethenylamino)prop-1-en-2-ylamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 89028914
[5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90741875
[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 154
[5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 3490
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
CID 131865245
CID 131865245
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
CID 163774685
CID 163774685

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 163067864) is [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=CNCC(=O)N[C@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is VDXLUNDMVKSKHO-YTQLPXDHSA-N. The full InChI is InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6+,7+,8+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 314.19 g/mol, XLogP of -3.60, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163067864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).