[5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate

C12H21N2O10P — CID 90741875

IUPAC[5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1CC1OC1C(COP(=O)(O)O)OC(NC(=O)CNC=O)C1OO
InChIInChI=1S/C12H21N2O10P/c1-6-2-7(6)22-10-8(4-21-25(18,19)20)23-12(11(10)24-17)14-9(16)3-13-5-15/h5-8,10-12,17H,2-4H2,1H3,(H,13,15)(H,14,16)(H2,18,19,20)
InChIKeyQDXLZUZYBCSYDA-UHFFFAOYSA-N
MW384.28 g/mol
LogP-1.67
Rot. Bonds10

About [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90741875) has the molecular formula C12H21N2O10P and a molecular weight of 384.28 g/mol. Its IUPAC name is [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90741875
Molecular FormulaC12H21N2O10P
Molecular Weight384.28 g/mol
Exact Mass384.09
IUPAC Name[5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1CC1OC1C(COP(=O)(O)O)OC(NC(=O)CNC=O)C1OO
InChIInChI=1S/C12H21N2O10P/c1-6-2-7(6)22-10-8(4-21-25(18,19)20)23-12(11(10)24-17)14-9(16)3-13-5-15/h5-8,10-12,17H,2-4H2,1H3,(H,13,15)(H,14,16)(H2,18,19,20)
InChIKeyQDXLZUZYBCSYDA-UHFFFAOYSA-N
XLogP-1.67
TPSA172.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-5-[(2-formamidoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163067864
[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 154
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
[(2R,3S,4R,5R)-5-[3-(ethenylamino)prop-1-en-2-ylamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 89028914
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate
CID 90090692
[(2S,4S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate
CID 157343412
[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163597996
[(2S,3R,5R)-3-acetamido-4,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90992669
CID 158755697
CID 158755697
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254

Frequently Asked Questions

What is the IUPAC name of [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90741875) is [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate is CC1CC1OC1C(COP(=O)(O)O)OC(NC(=O)CNC=O)C1OO.
What is the InChIKey of [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is QDXLZUZYBCSYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O10P/c1-6-2-7(6)22-10-8(4-21-25(18,19)20)23-12(11(10)24-17)14-9(16)3-13-5-15/h5-8,10-12,17H,2-4H2,1H3,(H,13,15)(H,14,16)(H2,18,19,20).
What are the key properties of [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 384.28 g/mol, XLogP of -1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-formamidoacetyl)amino]-4-hydroperoxy-3-(2-methylcyclopropyl)oxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90741875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).