(2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol

C19H25N9O2 — CID 102360249

IUPAC(2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol
SMILESNC[C@H]1O[C@@H](n2c(-c3ccnc(N4CCNCC4)c3)nc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C19H25N9O2/c20-9-13-12(29)8-15(30-13)28-18(26-16-17(21)24-10-25-19(16)28)11-1-2-23-14(7-11)27-5-3-22-4-6-27/h1-2,7,10,12-13,15,22,29H,3-6,8-9,20H2,(H2,21,24,25)/t12-,13+,15+/m0/s1
InChIKeyKHNLMMGIOBUEFF-GZBFAFLISA-N
MW411.47 g/mol
LogP-0.51
Rot. Bonds4

About (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol

(2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol (PubChem CID 102360249) has the molecular formula C19H25N9O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol
PubChem CID102360249
Molecular FormulaC19H25N9O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name(2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol
SMILESNC[C@H]1O[C@@H](n2c(-c3ccnc(N4CCNCC4)c3)nc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C19H25N9O2/c20-9-13-12(29)8-15(30-13)28-18(26-16-17(21)24-10-25-19(16)28)11-1-2-23-14(7-11)27-5-3-22-4-6-27/h1-2,7,10,12-13,15,22,29H,3-6,8-9,20H2,(H2,21,24,25)/t12-,13+,15+/m0/s1
InChIKeyKHNLMMGIOBUEFF-GZBFAFLISA-N
XLogP-0.51
TPSA153.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584459
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
7-amino-13-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-one
CID 155887050
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596
(2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 23584339
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512593
5-(6-amino-2-fluoro-8-phenylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154716723
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 89283247
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
(2R,3S,5R)-5-[6-amino-8-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23584457

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol (CID 102360249) is (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol is NC[C@H]1O[C@@H](n2c(-c3ccnc(N4CCNCC4)c3)nc3c(N)ncnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol?
The InChIKey is KHNLMMGIOBUEFF-GZBFAFLISA-N. The full InChI is InChI=1S/C19H25N9O2/c20-9-13-12(29)8-15(30-13)28-18(26-16-17(21)24-10-25-19(16)28)11-1-2-23-14(7-11)27-5-3-22-4-6-27/h1-2,7,10,12-13,15,22,29H,3-6,8-9,20H2,(H2,21,24,25)/t12-,13+,15+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol?
(2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol has a molecular weight of 411.47 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(aminomethyl)-5-[6-amino-8-(2-piperazin-1-yl-4-pyridinyl)purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 102360249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).