7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C16H25N5O2 — CID 136600937

IUPAC7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNCCCCC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIInChI=1S/C16H25N5O2/c17-5-3-1-2-4-11-7-21(9-13(11)22)8-12-6-18-15-14(12)19-10-20-16(15)23/h6,10-11,13,18,22H,1-5,7-9,17H2,(H,19,20,23)/t11-,13-/m0/s1
InChIKeySSYWGJPTSOMVIV-AAEUAGOBSA-N
MW319.41 g/mol
LogP0.56
Rot. Bonds7

About 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 136600937) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID136600937
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNCCCCC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIInChI=1S/C16H25N5O2/c17-5-3-1-2-4-11-7-21(9-13(11)22)8-12-6-18-15-14(12)19-10-20-16(15)23/h6,10-11,13,18,22H,1-5,7-9,17H2,(H,19,20,23)/t11-,13-/m0/s1
InChIKeySSYWGJPTSOMVIV-AAEUAGOBSA-N
XLogP0.56
TPSA111.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 136600937) is 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is NCCCCC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O.
What is the InChIKey of 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is SSYWGJPTSOMVIV-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H25N5O2/c17-5-3-1-2-4-11-7-21(9-13(11)22)8-12-6-18-15-14(12)19-10-20-16(15)23/h6,10-11,13,18,22H,1-5,7-9,17H2,(H,19,20,23)/t11-,13-/m0/s1.
What are the key properties of 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 319.41 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136600937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).