(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol

C18H27N5OS — CID 90059722

IUPAC(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol
SMILESC#CCCCCSC[C@@H](CNCc1c[nH]c2c(N)ncnc12)[C@@H](C)O
InChIInChI=1S/C18H27N5OS/c1-3-4-5-6-7-25-11-15(13(2)24)9-20-8-14-10-21-17-16(14)22-12-23-18(17)19/h1,10,12-13,15,20-21,24H,4-9,11H2,2H3,(H2,19,22,23)/t13-,15-/m1/s1
InChIKeyMENZYDKLFLBFLV-UKRRQHHQSA-N
MW361.52 g/mol
LogP2.16
Rot. Bonds11

About (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol

(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol (PubChem CID 90059722) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol
PubChem CID90059722
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol
SMILESC#CCCCCSC[C@@H](CNCc1c[nH]c2c(N)ncnc12)[C@@H](C)O
InChIInChI=1S/C18H27N5OS/c1-3-4-5-6-7-25-11-15(13(2)24)9-20-8-14-10-21-17-16(14)22-12-23-18(17)19/h1,10,12-13,15,20-21,24H,4-9,11H2,2H3,(H2,19,22,23)/t13-,15-/m1/s1
InChIKeyMENZYDKLFLBFLV-UKRRQHHQSA-N
XLogP2.16
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol?
The IUPAC name of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol (CID 90059722) is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol is C#CCCCCSC[C@@H](CNCc1c[nH]c2c(N)ncnc12)[C@@H](C)O.
What is the InChIKey of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol?
The InChIKey is MENZYDKLFLBFLV-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-3-4-5-6-7-25-11-15(13(2)24)9-20-8-14-10-21-17-16(14)22-12-23-18(17)19/h1,10,12-13,15,20-21,24H,4-9,11H2,2H3,(H2,19,22,23)/t13-,15-/m1/s1.
What are the key properties of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol?
(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol has a molecular weight of 361.52 g/mol, XLogP of 2.16, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol is sourced from PubChem (CID 90059722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).