3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol

C21H29N5O3S — CID 71267645

IUPAC3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSCC(CNCc1cn(COCc2ccccc2)c2c(N)ncnc12)C(O)CO
InChIInChI=1S/C21H29N5O3S/c1-30-12-17(18(28)10-27)8-23-7-16-9-26(20-19(16)24-13-25-21(20)22)14-29-11-15-5-3-2-4-6-15/h2-6,9,13,17-18,23,27-28H,7-8,10-12,14H2,1H3,(H2,22,24,25)
InChIKeyCBEXTZLSNYLOJO-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.61
Rot. Bonds12

About 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol

3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (PubChem CID 71267645) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol.

Molecular Properties

Compound Name3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
PubChem CID71267645
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSCC(CNCc1cn(COCc2ccccc2)c2c(N)ncnc12)C(O)CO
InChIInChI=1S/C21H29N5O3S/c1-30-12-17(18(28)10-27)8-23-7-16-9-26(20-19(16)24-13-25-21(20)22)14-29-11-15-5-3-2-4-6-15/h2-6,9,13,17-18,23,27-28H,7-8,10-12,14H2,1H3,(H2,22,24,25)
InChIKeyCBEXTZLSNYLOJO-UHFFFAOYSA-N
XLogP1.61
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The IUPAC name of 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (CID 71267645) is 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol.
What is the SMILES notation for 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The canonical SMILES for 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is CSCC(CNCc1cn(COCc2ccccc2)c2c(N)ncnc12)C(O)CO.
What is the InChIKey of 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The InChIKey is CBEXTZLSNYLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-30-12-17(18(28)10-27)8-23-7-16-9-26(20-19(16)24-13-25-21(20)22)14-29-11-15-5-3-2-4-6-15/h2-6,9,13,17-18,23,27-28H,7-8,10-12,14H2,1H3,(H2,22,24,25).
What are the key properties of 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol has a molecular weight of 431.56 g/mol, XLogP of 1.61, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is sourced from PubChem (CID 71267645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).