1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

C17H25N5O6 — CID 46876689

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCCCCCNc1nc(=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C17H25N5O6/c1-2-3-4-5-6-18-17-20-14(26)10-11(15(27)21-17)22(8-19-10)16-13(25)12(24)9(7-23)28-16/h8-9,12-13,16,23-25H,2-7H2,1H3,(H2,18,20,21,26,27)/t9-,12-,13-,16?/m1/s1
InChIKeyHDUFLGXBVRHKSW-VTRSQVMYSA-N
MW395.42 g/mol
LogP-0.92
Rot. Bonds8

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 46876689) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID46876689
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCCCCCNc1nc(=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C17H25N5O6/c1-2-3-4-5-6-18-17-20-14(26)10-11(15(27)21-17)22(8-19-10)16-13(25)12(24)9(7-23)28-16/h8-9,12-13,16,23-25H,2-7H2,1H3,(H2,18,20,21,26,27)/t9-,12-,13-,16?/m1/s1
InChIKeyHDUFLGXBVRHKSW-VTRSQVMYSA-N
XLogP-0.92
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(dodecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 511024
6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 46876688
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dodecylamino)pyrimidin-2-one
CID 10454309
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
CID 177270617

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 46876689) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is CCCCCCNc1nc(=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is HDUFLGXBVRHKSW-VTRSQVMYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-2-3-4-5-6-18-17-20-14(26)10-11(15(27)21-17)22(8-19-10)16-13(25)12(24)9(7-23)28-16/h8-9,12-13,16,23-25H,2-7H2,1H3,(H2,18,20,21,26,27)/t9-,12-,13-,16?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 395.42 g/mol, XLogP of -0.92, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 46876689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).