9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one

C17H28N5O6P — CID 137240969

IUPAC9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one
SMILESCC(C)OP(=O)(OC(C)C)[C@H](O)CO[C@H]1CNC[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C17H28N5O6P/c1-10(2)27-29(25,28-11(3)4)14(23)7-26-13-6-18-5-12(13)22-9-21-15-16(22)19-8-20-17(15)24/h8-14,18,23H,5-7H2,1-4H3,(H,19,20,24)/t12-,13+,14+/m1/s1
InChIKeyNPAMFLVLRSZZHD-RDBSUJKOSA-N
MW429.41 g/mol
LogP1.01
Rot. Bonds9

About 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one

9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one (PubChem CID 137240969) has the molecular formula C17H28N5O6P and a molecular weight of 429.41 g/mol. Its IUPAC name is 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one
PubChem CID137240969
Molecular FormulaC17H28N5O6P
Molecular Weight429.41 g/mol
Exact Mass429.18
IUPAC Name9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one
SMILESCC(C)OP(=O)(OC(C)C)[C@H](O)CO[C@H]1CNC[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C17H28N5O6P/c1-10(2)27-29(25,28-11(3)4)14(23)7-26-13-6-18-5-12(13)22-9-21-15-16(22)19-8-20-17(15)24/h8-14,18,23H,5-7H2,1-4H3,(H,19,20,24)/t12-,13+,14+/m1/s1
InChIKeyNPAMFLVLRSZZHD-RDBSUJKOSA-N
XLogP1.01
TPSA140.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
CID 137241002
9-[(3R,4R)-4-[(2R)-2-di(propan-2-yloxy)phosphanyl-2-hydroxyethoxy]-1-[3-di(propan-2-yloxy)phosphorylpropanoyl]pyrrolidin-3-yl]-1H-purin-6-one
CID 137241009
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
CID 138394062
hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium
CID 136790291
9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
CID 135489906
9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 136797911
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737
[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
CID 137314788
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one?
The IUPAC name of 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one (CID 137240969) is 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one is CC(C)OP(=O)(OC(C)C)[C@H](O)CO[C@H]1CNC[C@H]1n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one?
The InChIKey is NPAMFLVLRSZZHD-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H28N5O6P/c1-10(2)27-29(25,28-11(3)4)14(23)7-26-13-6-18-5-12(13)22-9-21-15-16(22)19-8-20-17(15)24/h8-14,18,23H,5-7H2,1-4H3,(H,19,20,24)/t12-,13+,14+/m1/s1.
What are the key properties of 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one?
9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one has a molecular weight of 429.41 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one is sourced from PubChem (CID 137240969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).