[(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride

C27H42ClN5O4 — CID 171471163

IUPAC[(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride
SMILESCCCCCCCC1(CCCCCCC)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c1ncn1ccnc21.Cl
InChIInChI=1S/C27H41N5O4.ClH/c1-3-5-7-9-11-13-27(14-12-10-8-6-4-2)35-22-20(17-33)34-26(23(22)36-27)32-19-29-21-24-28-15-16-31(24)18-30-25(21)32;/h15-16,18-20,22-23,26,33H,3-14,17H2,1-2H3;1H/t20-,22-,23-,26-;/m1./s1
InChIKeyNVJURLSDSVPCOR-DGUBOJIQSA-N
MW536.12 g/mol
LogP5.59
Rot. Bonds14

About [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride

[(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride (PubChem CID 171471163) has the molecular formula C27H42ClN5O4 and a molecular weight of 536.12 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride
PubChem CID171471163
Molecular FormulaC27H42ClN5O4
Molecular Weight536.12 g/mol
Exact Mass535.29
IUPAC Name[(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride
SMILESCCCCCCCC1(CCCCCCC)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c1ncn1ccnc21.Cl
InChIInChI=1S/C27H41N5O4.ClH/c1-3-5-7-9-11-13-27(14-12-10-8-6-4-2)35-22-20(17-33)34-26(23(22)36-27)32-19-29-21-24-28-15-16-31(24)18-30-25(21)32;/h15-16,18-20,22-23,26,33H,3-14,17H2,1-2H3;1H/t20-,22-,23-,26-;/m1./s1
InChIKeyNVJURLSDSVPCOR-DGUBOJIQSA-N
XLogP5.59
TPSA95.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride with MolForge

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Related Compounds

CID 131865007
CID 131865007
[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 140848348
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one
CID 11132994
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
CID 157287710
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 54454886
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 15477022
[2,2-dimethyl-4-[6-(2-phenylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 154713285

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride?
The IUPAC name of [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride (CID 171471163) is [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride.
What is the SMILES notation for [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride?
The canonical SMILES for [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride is CCCCCCCC1(CCCCCCC)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c1ncn1ccnc21.Cl.
What is the InChIKey of [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride?
The InChIKey is NVJURLSDSVPCOR-DGUBOJIQSA-N. The full InChI is InChI=1S/C27H41N5O4.ClH/c1-3-5-7-9-11-13-27(14-12-10-8-6-4-2)35-22-20(17-33)34-26(23(22)36-27)32-19-29-21-24-28-15-16-31(24)18-30-25(21)32;/h15-16,18-20,22-23,26,33H,3-14,17H2,1-2H3;1H/t20-,22-,23-,26-;/m1./s1.
What are the key properties of [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride?
[(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride has a molecular weight of 536.12 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride is sourced from PubChem (CID 171471163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).