N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide

C19H26N6O3 — CID 11574573

IUPACN-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
SMILESCCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
InChIKeyMOWBUOOHZBNNQZ-SONRMIBWSA-N
MW386.46 g/mol
LogP0.51
Rot. Bonds5

About N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 11574573) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
PubChem CID11574573
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC NameN-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
SMILESCCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
InChIKeyMOWBUOOHZBNNQZ-SONRMIBWSA-N
XLogP0.51
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide (CID 11574573) is N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide is CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is MOWBUOOHZBNNQZ-SONRMIBWSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 386.46 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 11574573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).