(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid

C17H29N9O5 — CID 71008860

IUPAC(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid
SMILESNCCNc1nc(N)c2ncn([C@@H]3O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H29N9O5/c18-3-4-22-17-24-13(21)10-14(25-17)26(6-23-10)15-12(28)11(27)9(31-15)5-7(19)1-2-8(20)16(29)30/h6-9,11-12,15,27-28H,1-5,18-20H2,(H,29,30)(H3,21,22,24,25)/t7-,8-,9+,11+,12+,15+/m0/s1
InChIKeyLVVQFNZVOFFENM-TVDBPQCTSA-N
MW439.48 g/mol
LogP-2.69
Rot. Bonds10

About (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid

(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid (PubChem CID 71008860) has the molecular formula C17H29N9O5 and a molecular weight of 439.48 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid
PubChem CID71008860
Molecular FormulaC17H29N9O5
Molecular Weight439.48 g/mol
Exact Mass439.23
IUPAC Name(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid
SMILESNCCNc1nc(N)c2ncn([C@@H]3O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H29N9O5/c18-3-4-22-17-24-13(21)10-14(25-17)26(6-23-10)15-12(28)11(27)9(31-15)5-7(19)1-2-8(20)16(29)30/h6-9,11-12,15,27-28H,1-5,18-20H2,(H,29,30)(H3,21,22,24,25)/t7-,8-,9+,11+,12+,15+/m0/s1
InChIKeyLVVQFNZVOFFENM-TVDBPQCTSA-N
XLogP-2.69
TPSA246.70 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500439.48
LogP ≤ 5-2.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043
(3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876466
(2R,3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10690318
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide
CID 163056141
(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid
CID 71497791
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
CID 123566889
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
CID 174676571
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 71043112

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid?
The IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid (CID 71008860) is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid.
What is the SMILES notation for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid?
The canonical SMILES for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid is NCCNc1nc(N)c2ncn([C@@H]3O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid?
The InChIKey is LVVQFNZVOFFENM-TVDBPQCTSA-N. The full InChI is InChI=1S/C17H29N9O5/c18-3-4-22-17-24-13(21)10-14(25-17)26(6-23-10)15-12(28)11(27)9(31-15)5-7(19)1-2-8(20)16(29)30/h6-9,11-12,15,27-28H,1-5,18-20H2,(H,29,30)(H3,21,22,24,25)/t7-,8-,9+,11+,12+,15+/m0/s1.
What are the key properties of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid?
(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid has a molecular weight of 439.48 g/mol, XLogP of -2.69, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid is sourced from PubChem (CID 71008860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).