[(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate

C15H19N5O7 — CID 135497280

IUPAC[(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@H]1O[C@@H](n2cc(/C(N)=N\O)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H19N5O7/c1-5(26-6(2)21)11-9(22)10(23)15(27-11)20-3-7(12(16)19-25)8-13(20)17-4-18-14(8)24/h3-5,9-11,15,22-23,25H,1-2H3,(H2,16,19)(H,17,18,24)/t5-,9+,10-,11-,15-/m1/s1
InChIKeyADPNHUCBDNOYFD-UZVNDTROSA-N
MW381.35 g/mol
LogP-1.61
Rot. Bonds4

About [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate

[(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate (PubChem CID 135497280) has the molecular formula C15H19N5O7 and a molecular weight of 381.35 g/mol. Its IUPAC name is [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate
PubChem CID135497280
Molecular FormulaC15H19N5O7
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name[(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@H]1O[C@@H](n2cc(/C(N)=N\O)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H19N5O7/c1-5(26-6(2)21)11-9(22)10(23)15(27-11)20-3-7(12(16)19-25)8-13(20)17-4-18-14(8)24/h3-5,9-11,15,22-23,25H,1-2H3,(H2,16,19)(H,17,18,24)/t5-,9+,10-,11-,15-/m1/s1
InChIKeyADPNHUCBDNOYFD-UZVNDTROSA-N
XLogP-1.61
TPSA185.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate
CID 135513751
[(1R)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate
CID 135513935
7-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136766516
7-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136842872
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 135991849
5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135488818
[(4R,5R)-3,4-dihydroxy-5-[5-(N'-hydroxycarbamimidoyl)-4-(3-methylbutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 59583606
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 135976404
5-bromo-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136766506
7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1H-purin-6-one
CID 135625319
4-amino-7-[(2R,3R,4R,5R)-5-(2-amino-1-hydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 10472290
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]triazine-5-carboximidamide
CID 135497044

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate?
The IUPAC name of [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate (CID 135497280) is [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate is CC(=O)O[C@H](C)[C@H]1O[C@@H](n2cc(/C(N)=N\O)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate?
The InChIKey is ADPNHUCBDNOYFD-UZVNDTROSA-N. The full InChI is InChI=1S/C15H19N5O7/c1-5(26-6(2)21)11-9(22)10(23)15(27-11)20-3-7(12(16)19-25)8-13(20)17-4-18-14(8)24/h3-5,9-11,15,22-23,25H,1-2H3,(H2,16,19)(H,17,18,24)/t5-,9+,10-,11-,15-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate?
[(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate has a molecular weight of 381.35 g/mol, XLogP of -1.61, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-[(E)-N'-hydroxycarbamimidoyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 135497280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).