(2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol

C15H24N4O4 — CID 139764335

IUPAC(2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@H](O)COc1nc(N2CCNCC2)nc2c1CCC2
InChIInChI=1S/C15H24N4O4/c20-8-12(21)13(22)9-23-14-10-2-1-3-11(10)17-15(18-14)19-6-4-16-5-7-19/h12-13,16,20-22H,1-9H2/t12-,13-/m1/s1
InChIKeyOJQRQLPNVAPECI-CHWSQXEVSA-N
MW324.38 g/mol
LogP-1.53
Rot. Bonds6

About (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol

(2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol (PubChem CID 139764335) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol
PubChem CID139764335
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name(2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@H](O)COc1nc(N2CCNCC2)nc2c1CCC2
InChIInChI=1S/C15H24N4O4/c20-8-12(21)13(22)9-23-14-10-2-1-3-11(10)17-15(18-14)19-6-4-16-5-7-19/h12-13,16,20-22H,1-9H2/t12-,13-/m1/s1
InChIKeyOJQRQLPNVAPECI-CHWSQXEVSA-N
XLogP-1.53
TPSA110.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol?
The IUPAC name of (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol (CID 139764335) is (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol.
What is the SMILES notation for (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol?
The canonical SMILES for (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol is OC[C@@H](O)[C@H](O)COc1nc(N2CCNCC2)nc2c1CCC2.
What is the InChIKey of (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol?
The InChIKey is OJQRQLPNVAPECI-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24N4O4/c20-8-12(21)13(22)9-23-14-10-2-1-3-11(10)17-15(18-14)19-6-4-16-5-7-19/h12-13,16,20-22H,1-9H2/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol?
(2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol has a molecular weight of 324.38 g/mol, XLogP of -1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]butane-1,2,3-triol is sourced from PubChem (CID 139764335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).