N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C11H19ClN4O7 — CID 54008187

IUPACN-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)N(CCCl)N=O
InChIInChI=1S/C11H19ClN4O7/c1-5(18)13-7-9(20)8(19)6(4-17)23-10(7)14-11(21)16(15-22)3-2-12/h6-10,17,19-20H,2-4H2,1H3,(H,13,18)(H,14,21)/t6-,7-,8-,9-,10-/m1/s1
InChIKeyKQJSTXDNNDPWMI-VVULQXIFSA-N
MW354.75 g/mol
LogP-2.14
Rot. Bonds6

About N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 54008187) has the molecular formula C11H19ClN4O7 and a molecular weight of 354.75 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID54008187
Molecular FormulaC11H19ClN4O7
Molecular Weight354.75 g/mol
Exact Mass354.09
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)N(CCCl)N=O
InChIInChI=1S/C11H19ClN4O7/c1-5(18)13-7-9(20)8(19)6(4-17)23-10(7)14-11(21)16(15-22)3-2-12/h6-10,17,19-20H,2-4H2,1H3,(H,13,18)(H,14,21)/t6-,7-,8-,9-,10-/m1/s1
InChIKeyKQJSTXDNNDPWMI-VVULQXIFSA-N
XLogP-2.14
TPSA160.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54557297
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 72511715
N-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 59085141
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide;hydrochloride
CID 73011414
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[2-(butylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 167176103
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 54008187) is N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)N(CCCl)N=O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is KQJSTXDNNDPWMI-VVULQXIFSA-N. The full InChI is InChI=1S/C11H19ClN4O7/c1-5(18)13-7-9(20)8(19)6(4-17)23-10(7)14-11(21)16(15-22)3-2-12/h6-10,17,19-20H,2-4H2,1H3,(H,13,18)(H,14,21)/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 354.75 g/mol, XLogP of -2.14, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 54008187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).