(2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol

C17H32N8O3 — CID 70501830

IUPAC(2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](N2CN(NC(CCN)CCCCN)c3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C17H32N8O3/c1-10-13(26)14(27)17(28-10)24-9-25(12-15(20)21-8-22-16(12)24)23-11(5-7-19)4-2-3-6-18/h8,10-11,13-14,17,23,26-27H,2-7,9,18-19H2,1H3,(H2,20,21,22)/t10-,11?,13?,14?,17-/m1/s1
InChIKeyYWMXZMCTXLAUIF-OXLCNYKFSA-N
MW396.50 g/mol
LogP-1.54
Rot. Bonds9

About (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol

(2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 70501830) has the molecular formula C17H32N8O3 and a molecular weight of 396.50 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID70501830
Molecular FormulaC17H32N8O3
Molecular Weight396.50 g/mol
Exact Mass396.26
IUPAC Name(2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](N2CN(NC(CCN)CCCCN)c3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C17H32N8O3/c1-10-13(26)14(27)17(28-10)24-9-25(12-15(20)21-8-22-16(12)24)23-11(5-7-19)4-2-3-6-18/h8,10-11,13-14,17,23,26-27H,2-7,9,18-19H2,1H3,(H2,20,21,22)/t10-,11?,13?,14?,17-/m1/s1
InChIKeyYWMXZMCTXLAUIF-OXLCNYKFSA-N
XLogP-1.54
TPSA172.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500396.50
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol (CID 70501830) is (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](N2CN(NC(CCN)CCCCN)c3c(N)ncnc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is YWMXZMCTXLAUIF-OXLCNYKFSA-N. The full InChI is InChI=1S/C17H32N8O3/c1-10-13(26)14(27)17(28-10)24-9-25(12-15(20)21-8-22-16(12)24)23-11(5-7-19)4-2-3-6-18/h8,10-11,13-14,17,23,26-27H,2-7,9,18-19H2,1H3,(H2,20,21,22)/t10-,11?,13?,14?,17-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 396.50 g/mol, XLogP of -1.54, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 70501830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).