(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol

C20H24N6O5 — CID 70400620

IUPAC(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol
SMILESCC1Oc2ccccc2CC1N[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24N6O5/c1-10-12(6-11-4-2-3-5-13(11)30-10)25-20(17(29)16(28)14(7-27)31-20)26-9-24-15-18(21)22-8-23-19(15)26/h2-5,8-10,12,14,16-17,25,27-29H,6-7H2,1H3,(H2,21,22,23)/t10?,12?,14-,16-,17-,20+/m1/s1
InChIKeyRHRAHCBPDKNUJJ-IFMFRWQJSA-N
MW428.45 g/mol
LogP-0.89
Rot. Bonds4

About (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol (PubChem CID 70400620) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol
PubChem CID70400620
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol
SMILESCC1Oc2ccccc2CC1N[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24N6O5/c1-10-12(6-11-4-2-3-5-13(11)30-10)25-20(17(29)16(28)14(7-27)31-20)26-9-24-15-18(21)22-8-23-19(15)26/h2-5,8-10,12,14,16-17,25,27-29H,6-7H2,1H3,(H2,21,22,23)/t10?,12?,14-,16-,17-,20+/m1/s1
InChIKeyRHRAHCBPDKNUJJ-IFMFRWQJSA-N
XLogP-0.89
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[[(2S,3S)-2-methyl-3,4-dihydro-2H-chromen-3-yl]amino]oxolane-3,4-diol
CID 70401829
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
CID 175857754
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide
CID 67710729
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-phenylpropoxy)oxolane-3,4-diol
CID 68960926
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol (CID 70400620) is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol is CC1Oc2ccccc2CC1N[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol?
The InChIKey is RHRAHCBPDKNUJJ-IFMFRWQJSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-10-12(6-11-4-2-3-5-13(11)30-10)25-20(17(29)16(28)14(7-27)31-20)26-9-24-15-18(21)22-8-23-19(15)26/h2-5,8-10,12,14,16-17,25,27-29H,6-7H2,1H3,(H2,21,22,23)/t10?,12?,14-,16-,17-,20+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol has a molecular weight of 428.45 g/mol, XLogP of -0.89, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol is sourced from PubChem (CID 70400620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).