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

C26H45N5O9P2 — CID 137241009

IUPAC9-[(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
SMILESCC(C)OP(OC(C)C)[C@@H](O)CO[C@@H]1CN(C(=O)CCP(=O)(OC(C)C)OC(C)C)C[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C26H45N5O9P2/c1-16(2)37-41(38-17(3)4)23(33)13-36-21-12-30(22(32)9-10-42(35,39-18(5)6)40-19(7)8)11-20(21)31-15-29-24-25(31)27-14-28-26(24)34/h14-21,23,33H,9-13H2,1-8H3,(H,27,28,34)/t20-,21-,23-/m1/s1
InChIKeyBRDPWBKGJZYBEZ-MQSCRBSSSA-N
MW633.62 g/mol
LogP3.80
Rot. Bonds16

About 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

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 (PubChem CID 137241009) has the molecular formula C26H45N5O9P2 and a molecular weight of 633.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID137241009
Molecular FormulaC26H45N5O9P2
Molecular Weight633.62 g/mol
Exact Mass633.27
IUPAC Name9-[(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
SMILESCC(C)OP(OC(C)C)[C@@H](O)CO[C@@H]1CN(C(=O)CCP(=O)(OC(C)C)OC(C)C)C[C@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C26H45N5O9P2/c1-16(2)37-41(38-17(3)4)23(33)13-36-21-12-30(22(32)9-10-42(35,39-18(5)6)40-19(7)8)11-20(21)31-15-29-24-25(31)27-14-28-26(24)34/h14-21,23,33H,9-13H2,1-8H3,(H,27,28,34)/t20-,21-,23-/m1/s1
InChIKeyBRDPWBKGJZYBEZ-MQSCRBSSSA-N
XLogP3.80
TPSA167.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one
CID 137240969
[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
CID 137241002
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 136797911
hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium
CID 136790291
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
CID 137314788
disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
CID 138394062
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
N-[2-(1-hydroxyethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]acetamide
CID 135493687

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP(OC(C)C)[C@@H](O)CO[C@@H]1CN(C(=O)CCP(=O)(OC(C)C)OC(C)C)C[C@H]1n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 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?
The InChIKey is BRDPWBKGJZYBEZ-MQSCRBSSSA-N. The full InChI is InChI=1S/C26H45N5O9P2/c1-16(2)37-41(38-17(3)4)23(33)13-36-21-12-30(22(32)9-10-42(35,39-18(5)6)40-19(7)8)11-20(21)31-15-29-24-25(31)27-14-28-26(24)34/h14-21,23,33H,9-13H2,1-8H3,(H,27,28,34)/t20-,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 633.62 g/mol, XLogP of 3.80, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137241009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).