2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one

C46H50N10O8 — CID 135925138

IUPAC2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1.Nc1nc2ncn(COC(COCc3ccccc3)COCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/2C23H25N5O4/c24-23-26-21-20(22(29)27-23)28(15-25-21)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18;24-23-26-21-20(22(29)27-23)25-15-28(21)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18/h2*1-10,15,19H,11-14,16H2,(H3,24,26,27,29)
InChIKeyFOKNODIAOGSADH-UHFFFAOYSA-N
MW870.97 g/mol
LogP4.96
Rot. Bonds22

About 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one

2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one (PubChem CID 135925138) has the molecular formula C46H50N10O8 and a molecular weight of 870.97 g/mol. Its IUPAC name is 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
PubChem CID135925138
Molecular FormulaC46H50N10O8
Molecular Weight870.97 g/mol
Exact Mass870.38
IUPAC Name2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1.Nc1nc2ncn(COC(COCc3ccccc3)COCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/2C23H25N5O4/c24-23-26-21-20(22(29)27-23)28(15-25-21)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18;24-23-26-21-20(22(29)27-23)25-15-28(21)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18/h2*1-10,15,19H,11-14,16H2,(H3,24,26,27,29)
InChIKeyFOKNODIAOGSADH-UHFFFAOYSA-N
XLogP4.96
TPSA234.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.97
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one with MolForge

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Related Compounds

9-[(2R,3R,4S,5R)-3-hydroxy-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136195725
9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136183879
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[1-(hydroxymethyl)-2-(phenylmethoxy)ethoxy]methyl]-
CID 135465634
benzyl (2S)-2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[[(1S)-2-benzyloxy-1-methyl-2-oxo-ethyl]amino]-phenoxy-phosphoryl]oxy-propoxy]-phenoxy-phosphoryl]amino]propanoate
CID 137639302
benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 137646105
9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
CID 136076510
(2-Benzhydryloxycarbonylamino-6-oxo-1,6-dihydro-purin-9-yl)-acetic acid
CID 135616176
2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one
CID 135466839
5''-O-trityl-2''deoxyinosine
CID 135541548
5''-O-trityl-2'',3''-secoinosine
CID 135541549
9-[[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-1H-purin-6-one
CID 136271248
dibenzyl 4,10-bis[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 162649777

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one (CID 135925138) is 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one is Nc1nc2c(ncn2COC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1.Nc1nc2ncn(COC(COCc3ccccc3)COCc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one?
The InChIKey is FOKNODIAOGSADH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N5O4/c24-23-26-21-20(22(29)27-23)28(15-25-21)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18;24-23-26-21-20(22(29)27-23)25-15-28(21)16-32-19(13-30-11-17-7-3-1-4-8-17)14-31-12-18-9-5-2-6-10-18/h2*1-10,15,19H,11-14,16H2,(H3,24,26,27,29).
What are the key properties of 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one?
2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one has a molecular weight of 870.97 g/mol, XLogP of 4.96, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135925138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).