(2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C12H16N2O4 — CID 141178984

IUPAC(2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCC#Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C12H16N2O4/c13-4-1-2-8-3-5-14(6-8)12-11(17)10(16)9(7-15)18-12/h3,5-6,9-12,15-17H,4,7,13H2/t9-,10-,11-,12-/m1/s1
InChIKeyUDTFXNAGRPLJJG-DDHJBXDOSA-N
MW252.27 g/mol
LogP-1.59
Rot. Bonds2

About (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 141178984) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID141178984
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCC#Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C12H16N2O4/c13-4-1-2-8-3-5-14(6-8)12-11(17)10(16)9(7-15)18-12/h3,5-6,9-12,15-17H,4,7,13H2/t9-,10-,11-,12-/m1/s1
InChIKeyUDTFXNAGRPLJJG-DDHJBXDOSA-N
XLogP-1.59
TPSA100.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
CID 3008473
3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione
CID 46876239
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
(2S,3S,4S,5R)-2-(2-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 45093396
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-imidazol-1-yloxolane-3,4-diol;hexakis(vanadium);octadecahydrate
CID 146037614
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one
CID 10944747
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
2-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-3-carboxamide
CID 46873893
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide
CID 24754989

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 141178984) is (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NCC#Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UDTFXNAGRPLJJG-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-4-1-2-8-3-5-14(6-8)12-11(17)10(16)9(7-15)18-12/h3,5-6,9-12,15-17H,4,7,13H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 252.27 g/mol, XLogP of -1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[3-(3-aminoprop-1-ynyl)pyrrol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 141178984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).