(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one

C15H24N8O2 — CID 133065213

IUPAC(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
SMILESNCCCC[C@@H](N)C(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C15H24N8O2/c16-4-2-1-3-9(17)15(25)22-5-10(11(24)6-22)23-8-21-12-13(18)19-7-20-14(12)23/h7-11,24H,1-6,16-17H2,(H2,18,19,20)/t9-,10+,11+/m1/s1
InChIKeyBJLAIFFBSKYYCL-VWYCJHECSA-N
MW348.41 g/mol
LogP-1.39
Rot. Bonds6

About (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one

(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one (PubChem CID 133065213) has the molecular formula C15H24N8O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
PubChem CID133065213
Molecular FormulaC15H24N8O2
Molecular Weight348.41 g/mol
Exact Mass348.20
IUPAC Name(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
SMILESNCCCC[C@@H](N)C(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C15H24N8O2/c16-4-2-1-3-9(17)15(25)22-5-10(11(24)6-22)23-8-21-12-13(18)19-7-20-14(12)23/h7-11,24H,1-6,16-17H2,(H2,18,19,20)/t9-,10+,11+/m1/s1
InChIKeyBJLAIFFBSKYYCL-VWYCJHECSA-N
XLogP-1.39
TPSA162.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]hexan-1-one
CID 110154151
(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
CID 174798774
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,6-diaminohexanoic acid
CID 67565211
1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione
CID 133065216
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
CID 102480260
4-(aminomethyl)-2-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 144745895
4-amino-N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methylbutanamide
CID 110144786

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The IUPAC name of (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one (CID 133065213) is (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one is NCCCC[C@@H](N)C(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)C1.
What is the InChIKey of (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The InChIKey is BJLAIFFBSKYYCL-VWYCJHECSA-N. The full InChI is InChI=1S/C15H24N8O2/c16-4-2-1-3-9(17)15(25)22-5-10(11(24)6-22)23-8-21-12-13(18)19-7-20-14(12)23/h7-11,24H,1-6,16-17H2,(H2,18,19,20)/t9-,10+,11+/m1/s1.
What are the key properties of (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one?
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one has a molecular weight of 348.41 g/mol, XLogP of -1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 133065213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).