6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal

C16H25N5O5 — CID 173214564

IUPAC6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal
SMILESNC1(CCCCCC=O)N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N5O5/c17-16(5-3-1-2-4-6-22)13-14(18-8-20-16)21(9-19-13)15-12(25)11(24)10(7-23)26-15/h6,8-12,15,23-25H,1-5,7,17H2,(H,18,20)/t10-,11-,12-,15-,16?/m1/s1
InChIKeyBWMJLXMGWJAUHB-BEFMGFOSSA-N
MW367.41 g/mol
LogP-0.79
Rot. Bonds8

About 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal

6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal (PubChem CID 173214564) has the molecular formula C16H25N5O5 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal.

Molecular Properties

Compound Name6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal
PubChem CID173214564
Molecular FormulaC16H25N5O5
Molecular Weight367.41 g/mol
Exact Mass367.19
IUPAC Name6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal
SMILESNC1(CCCCCC=O)N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N5O5/c17-16(5-3-1-2-4-6-22)13-14(18-8-20-16)21(9-19-13)15-12(25)11(24)10(7-23)26-15/h6,8-12,15,23-25H,1-5,7,17H2,(H,18,20)/t10-,11-,12-,15-,16?/m1/s1
InChIKeyBWMJLXMGWJAUHB-BEFMGFOSSA-N
XLogP-0.79
TPSA155.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
CID 23616816
(2R,3R,4S,5R)-2-[6-amino-6-(cyclopentylamino)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67018337
(2R,3R,4S,5R)-2-[6-amino-6-tris(prop-2-enyl)silyloxy-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70630466
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578
(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 149159379
2-(hydroxymethyl)-5-(6-piperidin-1-yl-2,3-dihydropurin-9-yl)oxolane-3,4-diol
CID 152978576
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 22214815

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal?
The IUPAC name of 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal (CID 173214564) is 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal.
What is the SMILES notation for 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal?
The canonical SMILES for 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal is NC1(CCCCCC=O)N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal?
The InChIKey is BWMJLXMGWJAUHB-BEFMGFOSSA-N. The full InChI is InChI=1S/C16H25N5O5/c17-16(5-3-1-2-4-6-22)13-14(18-8-20-16)21(9-19-13)15-12(25)11(24)10(7-23)26-15/h6,8-12,15,23-25H,1-5,7,17H2,(H,18,20)/t10-,11-,12-,15-,16?/m1/s1.
What are the key properties of 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal?
6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal has a molecular weight of 367.41 g/mol, XLogP of -0.79, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal is sourced from PubChem (CID 173214564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).