[(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate

C18H25N7O5 — CID 155260750

IUPAC[(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILESC[C@]1(O)C(OCc2ccccc2)CN2C(N)=N[C@@H](COC(N)=O)C3N=C(N)N(O)C321
InChIInChI=1S/C18H25N7O5/c1-17(27)12(29-8-10-5-3-2-4-6-10)7-24-14(19)22-11(9-30-16(21)26)13-18(17,24)25(28)15(20)23-13/h2-6,11-13,27-28H,7-9H2,1H3,(H2,19,22)(H2,20,23)(H2,21,26)/t11-,12?,13?,17-,18?/m0/s1
InChIKeyXTEIHEXVABSAHQ-LGNWSAGOSA-N
MW419.44 g/mol
LogP-1.49
Rot. Bonds5

About [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate

[(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate (PubChem CID 155260750) has the molecular formula C18H25N7O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
PubChem CID155260750
Molecular FormulaC18H25N7O5
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name[(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILESC[C@]1(O)C(OCc2ccccc2)CN2C(N)=N[C@@H](COC(N)=O)C3N=C(N)N(O)C321
InChIInChI=1S/C18H25N7O5/c1-17(27)12(29-8-10-5-3-2-4-6-10)7-24-14(19)22-11(9-30-16(21)26)13-18(17,24)25(28)15(20)23-13/h2-6,11-13,27-28H,7-9H2,1H3,(H2,19,22)(H2,20,23)(H2,21,26)/t11-,12?,13?,17-,18?/m0/s1
InChIKeyXTEIHEXVABSAHQ-LGNWSAGOSA-N
XLogP-1.49
TPSA185.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The IUPAC name of [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate (CID 155260750) is [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate.
What is the SMILES notation for [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The canonical SMILES for [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate is C[C@]1(O)C(OCc2ccccc2)CN2C(N)=N[C@@H](COC(N)=O)C3N=C(N)N(O)C321.
What is the InChIKey of [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
The InChIKey is XTEIHEXVABSAHQ-LGNWSAGOSA-N. The full InChI is InChI=1S/C18H25N7O5/c1-17(27)12(29-8-10-5-3-2-4-6-10)7-24-14(19)22-11(9-30-16(21)26)13-18(17,24)25(28)15(20)23-13/h2-6,11-13,27-28H,7-9H2,1H3,(H2,19,22)(H2,20,23)(H2,21,26)/t11-,12?,13?,17-,18?/m0/s1.
What are the key properties of [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate?
[(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate has a molecular weight of 419.44 g/mol, XLogP of -1.49, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,10R)-2,6-diamino-1,10-dihydroxy-10-methyl-9-phenylmethoxy-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate is sourced from PubChem (CID 155260750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).