6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C18H23N5O3 — CID 123349824

IUPAC6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(C4C[C@@H](N)[C@@H](CO)O4)NC3NC2=O)cc1
InChIInChI=1S/C18H23N5O3/c19-7-10-1-3-12(4-2-10)23-8-11-5-14(21-17(11)22-18(23)25)15-6-13(20)16(9-24)26-15/h1-5,8,13,15-17,21,24H,6-7,9,19-20H2,(H,22,25)/t13-,15?,16-,17?/m1/s1
InChIKeyOJYYSPWSOJIHFW-CRYBEJKASA-N
MW357.41 g/mol
LogP-0.15
Rot. Bonds4

About 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123349824) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123349824
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(C4C[C@@H](N)[C@@H](CO)O4)NC3NC2=O)cc1
InChIInChI=1S/C18H23N5O3/c19-7-10-1-3-12(4-2-10)23-8-11-5-14(21-17(11)22-18(23)25)15-6-13(20)16(9-24)26-15/h1-5,8,13,15-17,21,24H,6-7,9,19-20H2,(H,22,25)/t13-,15?,16-,17?/m1/s1
InChIKeyOJYYSPWSOJIHFW-CRYBEJKASA-N
XLogP-0.15
TPSA125.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123349824) is 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCc1ccc(N2C=C3C=C(C4C[C@@H](N)[C@@H](CO)O4)NC3NC2=O)cc1.
What is the InChIKey of 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is OJYYSPWSOJIHFW-CRYBEJKASA-N. The full InChI is InChI=1S/C18H23N5O3/c19-7-10-1-3-12(4-2-10)23-8-11-5-14(21-17(11)22-18(23)25)15-6-13(20)16(9-24)26-15/h1-5,8,13,15-17,21,24H,6-7,9,19-20H2,(H,22,25)/t13-,15?,16-,17?/m1/s1.
What are the key properties of 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 357.41 g/mol, XLogP of -0.15, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123349824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).