N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C27H42N9O6P — CID 153362437

IUPACN'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCOC1C(OP(OCCC#N)N(C(C)C)C(C)C)=C(CN2CCOCC2)O[C@H]1n1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21
InChIInChI=1S/C27H42N9O6P/c1-18(2)36(19(3)4)43(40-12-8-9-28)42-22-20(15-34-10-13-39-14-11-34)41-26(23(22)38-7)35-17-29-21-24(35)31-27(32-25(21)37)30-16-33(5)6/h16-19,23,26H,8,10-15H2,1-7H3,(H,31,32,37)/b30-16+/t23?,26-,43?/m1/s1
InChIKeyWSRFKWBOKOKZQH-JONUDGEDSA-N
MW619.66 g/mol
LogP2.72
Rot. Bonds14

About N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 153362437) has the molecular formula C27H42N9O6P and a molecular weight of 619.66 g/mol. Its IUPAC name is N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID153362437
Molecular FormulaC27H42N9O6P
Molecular Weight619.66 g/mol
Exact Mass619.30
IUPAC NameN'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCOC1C(OP(OCCC#N)N(C(C)C)C(C)C)=C(CN2CCOCC2)O[C@H]1n1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21
InChIInChI=1S/C27H42N9O6P/c1-18(2)36(19(3)4)43(40-12-8-9-28)42-22-20(15-34-10-13-39-14-11-34)41-26(23(22)38-7)35-17-29-21-24(35)31-27(32-25(21)37)30-16-33(5)6/h16-19,23,26H,8,10-15H2,1-7H3,(H,31,32,37)/b30-16+/t23?,26-,43?/m1/s1
InChIKeyWSRFKWBOKOKZQH-JONUDGEDSA-N
XLogP2.72
TPSA155.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 153362437) is N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is COC1C(OP(OCCC#N)N(C(C)C)C(C)C)=C(CN2CCOCC2)O[C@H]1n1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21.
What is the InChIKey of N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is WSRFKWBOKOKZQH-JONUDGEDSA-N. The full InChI is InChI=1S/C27H42N9O6P/c1-18(2)36(19(3)4)43(40-12-8-9-28)42-22-20(15-34-10-13-39-14-11-34)41-26(23(22)38-7)35-17-29-21-24(35)31-27(32-25(21)37)30-16-33(5)6/h16-19,23,26H,8,10-15H2,1-7H3,(H,31,32,37)/b30-16+/t23?,26-,43?/m1/s1.
What are the key properties of N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 619.66 g/mol, XLogP of 2.72, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 153362437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).