N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C28H37N9O5S — CID 71776228

IUPACN-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CN4CC4)[C@@H](O)[C@H]3O)cccc12
InChIInChI=1S/C28H37N9O5S/c1-35(2)19-9-5-8-18-17(19)7-6-10-21(18)43(40,41)33-12-4-3-11-30-28-34-22-25(29)31-16-32-26(22)37(28)27-24(39)23(38)20(42-27)15-36-13-14-36/h5-10,16,20,23-24,27,33,38-39H,3-4,11-15H2,1-2H3,(H,30,34)(H2,29,31,32)/t20-,23-,24-,27-/m1/s1
InChIKeyVGZRGCLUYTZVPR-ZCIWVVNKSA-N
MW611.73 g/mol
LogP0.73
Rot. Bonds12

About N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 71776228) has the molecular formula C28H37N9O5S and a molecular weight of 611.73 g/mol. Its IUPAC name is N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID71776228
Molecular FormulaC28H37N9O5S
Molecular Weight611.73 g/mol
Exact Mass611.26
IUPAC NameN-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CN4CC4)[C@@H](O)[C@H]3O)cccc12
InChIInChI=1S/C28H37N9O5S/c1-35(2)19-9-5-8-18-17(19)7-6-10-21(18)43(40,41)33-12-4-3-11-30-28-34-22-25(29)31-16-32-26(22)37(28)27-24(39)23(38)20(42-27)15-36-13-14-36/h5-10,16,20,23-24,27,33,38-39H,3-4,11-15H2,1-2H3,(H,30,34)(H2,29,31,32)/t20-,23-,24-,27-/m1/s1
InChIKeyVGZRGCLUYTZVPR-ZCIWVVNKSA-N
XLogP0.73
TPSA183.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 4231347
2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 24994760
[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065510
(2R,3R,4S,5R)-2-[6-amino-8-(2-phenoxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034992
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
(2R,3R,4S,5R)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034954
[(2R,3S,4R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 12797871
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 71776228) is N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCCCNc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CN4CC4)[C@@H](O)[C@H]3O)cccc12.
What is the InChIKey of N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is VGZRGCLUYTZVPR-ZCIWVVNKSA-N. The full InChI is InChI=1S/C28H37N9O5S/c1-35(2)19-9-5-8-18-17(19)7-6-10-21(18)43(40,41)33-12-4-3-11-30-28-34-22-25(29)31-16-32-26(22)37(28)27-24(39)23(38)20(42-27)15-36-13-14-36/h5-10,16,20,23-24,27,33,38-39H,3-4,11-15H2,1-2H3,(H,30,34)(H2,29,31,32)/t20-,23-,24-,27-/m1/s1.
What are the key properties of N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 611.73 g/mol, XLogP of 0.73, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 71776228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).