3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide

C32H39N9O8 — CID 170722822

IUPAC3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide
SMILESC#CCCCN(CC#Cc1nc2c(N)ncnc2n1C1(O)OC(CNC(CC)N=O)[C@@H]1O)CC1OC(c2cccc(C(N)=O)c2)C(O)C1O
InChIInChI=1S/C32H39N9O8/c1-3-5-6-12-40(16-21-25(42)26(43)27(48-21)18-9-7-10-19(14-18)30(34)45)13-8-11-23-38-24-29(33)36-17-37-31(24)41(23)32(46)28(44)20(49-32)15-35-22(4-2)39-47/h1,7,9-10,14,17,20-22,25-28,35,42-44,46H,4-6,12-13,15-16H2,2H3,(H2,34,45)(H2,33,36,37)/t20?,21?,22?,25?,26?,27?,28-,32?/m0/s1
InChIKeyGSNROAHOPAIVBL-OEOCBSNSSA-N
MW677.72 g/mol
LogP-1.11
Rot. Bonds14

About 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide

3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide (PubChem CID 170722822) has the molecular formula C32H39N9O8 and a molecular weight of 677.72 g/mol. Its IUPAC name is 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide.

Molecular Properties

Compound Name3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide
PubChem CID170722822
Molecular FormulaC32H39N9O8
Molecular Weight677.72 g/mol
Exact Mass677.29
IUPAC Name3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide
SMILESC#CCCCN(CC#Cc1nc2c(N)ncnc2n1C1(O)OC(CNC(CC)N=O)[C@@H]1O)CC1OC(c2cccc(C(N)=O)c2)C(O)C1O
InChIInChI=1S/C32H39N9O8/c1-3-5-6-12-40(16-21-25(42)26(43)27(48-21)18-9-7-10-19(14-18)30(34)45)13-8-11-23-38-24-29(33)36-17-37-31(24)41(23)32(46)28(44)20(49-32)15-35-22(4-2)39-47/h1,7,9-10,14,17,20-22,25-28,35,42-44,46H,4-6,12-13,15-16H2,2H3,(H2,34,45)(H2,33,36,37)/t20?,21?,22?,25?,26?,27?,28-,32?/m0/s1
InChIKeyGSNROAHOPAIVBL-OEOCBSNSSA-N
XLogP-1.11
TPSA256.79 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide with MolForge

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Related Compounds

3-[5-[[3-[6-amino-9-[3,4-dihydroxy-5-[(1-nitrosopropylamino)methyl]oxolan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide
CID 170722807
2-[(5R)-3,4-diacetyloxy-5-[6-amino-8-[3-[[(4S,6R)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]prop-1-ynyl]purin-9-yl]oxolan-3-yl]ethyl acetate
CID 170722821
(2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid
CID 170453305
[[(2S,5S)-5-[6-amino-2-[3-[[2-(1-but-3-ynylcyclopropyl)acetyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 174081746
3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide
CID 155535125
(2R,3S,4R,5R)-2-[[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-hydroxypropyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 172876313
3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid
CID 166449428
(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676889
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500
[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 46875533
(2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid
CID 58918710
(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid
CID 139267760

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide?
The IUPAC name of 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide (CID 170722822) is 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide.
What is the SMILES notation for 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide?
The canonical SMILES for 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide is C#CCCCN(CC#Cc1nc2c(N)ncnc2n1C1(O)OC(CNC(CC)N=O)[C@@H]1O)CC1OC(c2cccc(C(N)=O)c2)C(O)C1O.
What is the InChIKey of 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide?
The InChIKey is GSNROAHOPAIVBL-OEOCBSNSSA-N. The full InChI is InChI=1S/C32H39N9O8/c1-3-5-6-12-40(16-21-25(42)26(43)27(48-21)18-9-7-10-19(14-18)30(34)45)13-8-11-23-38-24-29(33)36-17-37-31(24)41(23)32(46)28(44)20(49-32)15-35-22(4-2)39-47/h1,7,9-10,14,17,20-22,25-28,35,42-44,46H,4-6,12-13,15-16H2,2H3,(H2,34,45)(H2,33,36,37)/t20?,21?,22?,25?,26?,27?,28-,32?/m0/s1.
What are the key properties of 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide?
3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide has a molecular weight of 677.72 g/mol, XLogP of -1.11, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[6-amino-9-[(3S)-2,3-dihydroxy-4-[(1-nitrosopropylamino)methyl]oxetan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide is sourced from PubChem (CID 170722822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).