(3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol

C35H56N8O6S2 — CID 160638272

IUPAC(3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c1CC=C2.Nc1ncnc2c1CC=C2CN1C[C@H](CCSCCOCCO)[C@@H](O)C1.OCCOCCSCC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C18H28N4O3S.C10H21NO3S.C7H7N3/c19-18-15-2-1-14(17(15)20-12-21-18)10-22-9-13(16(24)11-22)3-7-26-8-6-25-5-4-23;12-2-3-14-4-6-15-5-1-9-7-11-8-10(9)13;8-7-5-2-1-3-6(5)9-4-10-7/h1,12-13,16,23-24H,2-11H2,(H2,19,20,21);9-13H,1-8H2;1,3-4H,2H2,(H2,8,9,10)/t13-,16-;9-,10-;/m00./s1
InChIKeyRIVDLTPBYRROIN-BXMZLDCLSA-N
MW749.02 g/mol
LogP0.75
Rot. Bonds18

About (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol

(3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol (PubChem CID 160638272) has the molecular formula C35H56N8O6S2 and a molecular weight of 749.02 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol
PubChem CID160638272
Molecular FormulaC35H56N8O6S2
Molecular Weight749.02 g/mol
Exact Mass748.38
IUPAC Name(3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c1CC=C2.Nc1ncnc2c1CC=C2CN1C[C@H](CCSCCOCCO)[C@@H](O)C1.OCCOCCSCC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C18H28N4O3S.C10H21NO3S.C7H7N3/c19-18-15-2-1-14(17(15)20-12-21-18)10-22-9-13(16(24)11-22)3-7-26-8-6-25-5-4-23;12-2-3-14-4-6-15-5-1-9-7-11-8-10(9)13;8-7-5-2-1-3-6(5)9-4-10-7/h1,12-13,16,23-24H,2-11H2,(H2,19,20,21);9-13H,1-8H2;1,3-4H,2H2,(H2,8,9,10)/t13-,16-;9-,10-;/m00./s1
InChIKeyRIVDLTPBYRROIN-BXMZLDCLSA-N
XLogP0.75
TPSA218.25 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.02
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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 (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol (CID 160638272) is (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol is Nc1ncnc2c1CC=C2.Nc1ncnc2c1CC=C2CN1C[C@H](CCSCCOCCO)[C@@H](O)C1.OCCOCCSCC[C@H]1CNC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol?
The InChIKey is RIVDLTPBYRROIN-BXMZLDCLSA-N. The full InChI is InChI=1S/C18H28N4O3S.C10H21NO3S.C7H7N3/c19-18-15-2-1-14(17(15)20-12-21-18)10-22-9-13(16(24)11-22)3-7-26-8-6-25-5-4-23;12-2-3-14-4-6-15-5-1-9-7-11-8-10(9)13;8-7-5-2-1-3-6(5)9-4-10-7/h1,12-13,16,23-24H,2-11H2,(H2,19,20,21);9-13H,1-8H2;1,3-4H,2H2,(H2,8,9,10)/t13-,16-;9-,10-;/m00./s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol has a molecular weight of 749.02 g/mol, XLogP of 0.75, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol;5H-cyclopenta[d]pyrimidin-4-amine;(3R,4S)-4-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 160638272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).