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

C17H29N5OS — CID 90059755

IUPAC(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol
SMILESCCCCCSC[C@@H](CNCc1c[nH]c2c(N)ncnc12)[C@@H](C)O
InChIInChI=1S/C17H29N5OS/c1-3-4-5-6-24-10-14(12(2)23)8-19-7-13-9-20-16-15(13)21-11-22-17(16)18/h9,11-12,14,19-20,23H,3-8,10H2,1-2H3,(H2,18,21,22)/t12-,14-/m1/s1
InChIKeyFBYHTEAXCBYKGU-TZMCWYRMSA-N
MW351.52 g/mol
LogP2.55
Rot. Bonds11

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

(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol (PubChem CID 90059755) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol
PubChem CID90059755
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol
SMILESCCCCCSC[C@@H](CNCc1c[nH]c2c(N)ncnc12)[C@@H](C)O
InChIInChI=1S/C17H29N5OS/c1-3-4-5-6-24-10-14(12(2)23)8-19-7-13-9-20-16-15(13)21-11-22-17(16)18/h9,11-12,14,19-20,23H,3-8,10H2,1-2H3,(H2,18,21,22)/t12-,14-/m1/s1
InChIKeyFBYHTEAXCBYKGU-TZMCWYRMSA-N
XLogP2.55
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol?
The IUPAC name of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol (CID 90059755) is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol is 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-pentylsulfanylbutan-2-ol?
The InChIKey is FBYHTEAXCBYKGU-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-3-4-5-6-24-10-14(12(2)23)8-19-7-13-9-20-16-15(13)21-11-22-17(16)18/h9,11-12,14,19-20,23H,3-8,10H2,1-2H3,(H2,18,21,22)/t12-,14-/m1/s1.
What are the key properties of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol?
(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol has a molecular weight of 351.52 g/mol, XLogP of 2.55, 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-pentylsulfanylbutan-2-ol is sourced from PubChem (CID 90059755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).