(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H19N7O5 — CID 10046591

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/C=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N7O5/c18-14-11-15(24(8-19-11)16-13(27)12(26)10(7-25)29-16)22-17(21-14)23-20-5-1-3-9-4-2-6-28-9/h1-6,8,10,12-13,16,25-27H,7H2,(H3,18,21,22,23)/b3-1+,20-5+/t10-,12-,13-,16-/m1/s1
InChIKeyWXRDMKRQDSHLPI-RNRNVXBSSA-N
MW401.38 g/mol
LogP-0.28
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10046591) has the molecular formula C17H19N7O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10046591
Molecular FormulaC17H19N7O5
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/C=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N7O5/c18-14-11-15(24(8-19-11)16-13(27)12(26)10(7-25)29-16)22-17(21-14)23-20-5-1-3-9-4-2-6-28-9/h1-6,8,10,12-13,16,25-27H,7H2,(H3,18,21,22,23)/b3-1+,20-5+/t10-,12-,13-,16-/m1/s1
InChIKeyWXRDMKRQDSHLPI-RNRNVXBSSA-N
XLogP-0.28
TPSA177.07 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10046591) is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/C=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WXRDMKRQDSHLPI-RNRNVXBSSA-N. The full InChI is InChI=1S/C17H19N7O5/c18-14-11-15(24(8-19-11)16-13(27)12(26)10(7-25)29-16)22-17(21-14)23-20-5-1-3-9-4-2-6-28-9/h1-6,8,10,12-13,16,25-27H,7H2,(H3,18,21,22,23)/b3-1+,20-5+/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 401.38 g/mol, XLogP of -0.28, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10046591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).